#------------------------------------------------------------------------------ #$Date: 2025-08-18 13:40:47 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301773 $ #$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100364.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1100364 loop_ _publ_author_name 'Boche, Gernot' 'Langlotz, Ira' 'Marsch, Michael' 'Harms, Klaus' 'Frenking, Gernot' _publ_section_title ; [tert-Butylcyanide · Lithium Bis(trimethylsilyl)amide]2, a Model of the Intermediate RCN. MR' Complex Formed in Reactions of Cyanides RCN with Organometallic Compounds R'M ; _journal_coden_ASTM ACIEAY _journal_issue 8 _journal_name_full ; Angewandte Chemie, International Edition in English ; _journal_page_first 1171 _journal_page_last 1173 _journal_paper_doi 10.1002/anie.199311711 _journal_volume 32 _journal_year 1993 _chemical_formula_sum 'C22 H54 Li2 N4 Si4' _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 94.37(2) _cell_angle_beta 100.10(2) _cell_angle_gamma 100.94(2) _cell_formula_units_Z 2 _cell_length_a 9.229(3) _cell_length_b 13.091(2) _cell_length_c 14.967(4) _cod_database_code 1100364 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.90441(37) 0.06958(25) 0.66313(22) C1 C 0.96285(44) 0.00063(29) 0.66634(26) C2 C 1.03982(53) -0.08801(32) 0.67081(34) C3 C 0.92609(75) -0.18419(38) 0.66731(69) H1 H 0.87653(75) -0.17807(38) 0.71816(69) H2 H 0.85344(75) -0.19399(38) 0.61134(69) H3 H 0.97398(75) -0.24316(38) 0.67089(69) C4 C 1.15208(59) -0.07031(42) 0.76169(38) H4 H 1.09667(59) -0.07408(42) 0.81038(38) H5 H 1.21165(59) -0.12307(42) 0.76442(38) H6 H 1.21679(59) -0.00243(42) 0.76786(38) C5 C 1.13079(87) -0.08475(52) 0.59446(42) H7 H 1.06442(87) -0.09585(52) 0.53596(42) H8 H 1.19562(87) -0.01679(52) 0.60175(42) H9 H 1.19048(87) -0.13744(52) 0.59831(42) Li1 Li 0.79333(69) 0.18125(46) 0.70258(42) N2 N 0.68763(31) 0.29141(21) 0.64849(18) Si1 Si 0.50168(12) 0.25923(8) 0.59960(7) C6 C 0.45808(53) 0.14522(34) 0.50895(32) H10 H 0.51664(53) 0.16103(34) 0.46283(32) H11 H 0.48215(53) 0.08471(34) 0.53574(32) H12 H 0.35301(53) 0.13135(34) 0.48187(32) C7 C 0.38303(44) 0.22197(32) 0.68695(29) H13 H 0.40292(44) 0.27915(32) 0.73451(29) H14 H 0.27845(44) 0.20758(32) 0.65868(29) H15 H 0.40759(44) 0.16093(32) 0.71255(29) C8 C 0.42268(47) 0.36740(32) 0.54712(30) H16 H 0.44308(47) 0.42758(32) 0.59174(30) H17 H 0.46905(47) 0.38529(32) 0.49623(30) H18 H 0.31596(47) 0.34489(32) 0.52646(30) Si2 Si 0.81721(12) 0.37319(8) 0.60552(7) C9 C 0.77538(47) 0.37314(33) 0.47747(26) H19 H 0.79124(47) 0.44413(33) 0.46306(26) H20 H 0.84130(47) 0.33682(33) 0.45081(26) H21 H 0.67281(47) 0.33886(33) 0.45345(26) C10 C 0.84449(49) 0.51405(28) 0.65352(30) H22 H 0.84763(49) 0.55773(28) 0.60491(30) H23 H 0.76271(49) 0.52295(28) 0.68308(30) H24 H 0.93748(49) 0.53339(28) 0.69707(30) C11 C 1.00559(41) 0.33491(30) 0.63188(27) H25 H 1.07889(41) 0.38336(30) 0.60946(27) H26 H 1.03592(41) 0.33612(30) 0.69674(27) H27 H 0.99787(41) 0.26562(30) 0.60281(27) N3 N 0.60700(43) 0.43765(29) 0.82959(24) C12 C 0.55275(48) 0.50902(33) 0.83204(29) C13 C 0.48316(55) 0.59940(36) 0.83485(38) C14 C 0.57476(82) 0.68420(47) 0.80075(84) H28 H 0.57796(82) 0.66381(47) 0.73825(84) H29 H 0.53234(82) 0.74555(47) 0.80436(84) H30 H 0.67491(82) 0.69918(47) 0.83658(84) C15 C 0.32546(59) 0.57063(44) 0.77842(40) H31 H 0.33080(59) 0.55627(44) 0.71535(40) H32 H 0.27216(59) 0.50914(44) 0.79871(40) H33 H 0.27351(59) 0.62686(44) 0.78516(40) C16 C 0.46473(95) 0.62412(65) 0.93245(49) H34 H 0.56302(95) 0.64404(65) 0.97050(49) H35 H 0.41155(95) 0.67990(65) 0.93786(49) H36 H 0.41020(95) 0.56217(65) 0.95141(49) Li2 Li 0.69024(76) 0.31267(48) 0.78485(42) N4 N 0.79018(32) 0.20091(21) 0.83850(18) Si3 Si 0.68489(12) 0.08840(8) 0.86039(7) C17 C 0.79247(50) 0.00112(32) 0.92655(30) H37 H 0.8470(5) 0.03899(32) 0.98376(30) H38 H 0.72373(50) -0.05923(32) 0.9377(3) H39 H 0.86184(50) -0.02085(32) 0.89209(30) C18 C 0.58557(44) 0.00266(29) 0.75204(28) H40 H 0.65828(44) -0.01159(29) 0.71671(28) H41 H 0.53106(44) -0.06203(29) 0.76651(28) H42 H 0.51676(44) 0.03820(29) 0.71742(28) C19 C 0.53605(49) 0.11392(34) 0.92484(30) H43 H 0.58183(49) 0.15726(34) 0.98114(30) H44 H 0.46771(49) 0.14846(34) 0.88863(30) H45 H 0.48202(49) 0.04823(34) 0.93772(30) Si4 Si 0.95151(13) 0.26608(9) 0.91010(7) C20 C 1.12194(45) 0.21484(37) 0.89139(31) H46 H 1.18332(45) 0.21011(37) 0.94914(31) H47 H 1.09004(45) 0.14662(37) 0.85739(31) H48 H 1.17906(45) 0.26126(37) 0.85761(31) C21 C 0.94711(54) 0.26747(36) 1.03558(27) H49 H 1.03870(54) 0.25122(36) 1.06667(27) H50 H 0.93829(54) 0.33548(36) 1.06002(27) H51 H 0.86296(54) 0.21605(36) 1.04406(27) C22 C 0.99063(52) 0.40752(31) 0.89110(28) H52 H 1.08820(52) 0.44179(31) 0.92504(28) H53 H 0.98725(52) 0.41312(31) 0.82722(28) H54 H 0.91539(52) 0.44019(31) 0.91116(28) loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 Li 0.98 N 0.68 Si 1.20 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 168302190