data_2002968 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 1999 _journal_volume B55 _journal_page_first 70 _journal_page_last 77 _publ_section_title ; LOW-TEMPERATURE CRYSTALLIZATION AND STRUCTURE DETERMINATION OF N-TRIFLUOROMETHYL FORMAMIDE, C~2~H~2~F~3~NO, N-2,2,2-TRIFLUOROETHYL FORMAMIDE, C~3~H~4~F~3~NO, AND 2,2,2-TRIFLUOROETHYL ISOCYANIDE, C~3~H~2~F~3~N ; loop_ _publ_author_name 'Perpetuo, Genivaldo' 'Buschmann, J\"urgen' 'Luger, Peter' 'Lentz, Dieter' 'Dreissig, D.' _chemical_name_systematic ; 2,2,2-trifluoroethyl isocyanide ; _chemical_name_common ? _chemical_formula_moiety 'C3 H2 F3 N' _chemical_formula_sum 'C3 H2 F3 N' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_weight 109.06 _chemical_melting_point ? _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 5.668(2) _cell_length_b 9.266(3) _cell_length_c 8.626(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 453.0(2) _cell_formula_units_Z 4 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature 163.0(10) _exptl_crystal_description ; cylinder with diameter 0.5 mm ; _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_diffrn 1.599 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method ? _exptl_crystal_F_000 216 _exptl_absorpt_coefficient_mu 0.185 _exptl_absorpt_correction_type 'no' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_ambient_temperature 163.0(10) _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71068 _diffrn_radiation_source 'fine-focus x-ray tube' _diffrn_radiation_monochromator none _diffrn_measurement_device ; Siemens four circle diffractometer, N2 gas stream cooled ; _diffrn_measurement_method '\w/2\q' _diffrn_reflns_number 1856 _diffrn_reflns_av_R_equivalents 0.0220 _diffrn_reflns_av_sigmaI/netI 0.0225 _diffrn_reflns_theta_min 3.23 _diffrn_reflns_theta_max 34.98 _diffrn_reflns_limit_h_min -4 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 13 _diffrn_standards_number 4 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 90 _diffrn_standards_decay_% 58 _reflns_number_total 1556 _reflns_number_observed 1092 _reflns_observed_criterion >2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_R_factor_all 0.0627 _refine_ls_R_factor_obs 0.0329 _refine_ls_wR_factor_all 0.0976 _refine_ls_wR_factor_obs 0.0839 _refine_ls_goodness_of_fit_all 1.008 _refine_ls_goodness_of_fit_obs 1.044 _refine_ls_restrained_S_all 1.008 _refine_ls_restrained_S_obs 1.044 _refine_ls_number_reflns 1556 _refine_ls_number_parameters 72 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme ; calc w=1/[\s^2^(Fo^2^) + (0.0452P)^2^+0.0656P] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_shift/esd_max 0.006 _refine_ls_shift/esd_mean 0.002 _refine_diff_density_max 0.219 _refine_diff_density_min -0.143 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.2(9) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' ; Siemens software ; ; Siemens software ; loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol C1 -0.0245(3) 0.2436(2) -0.1439(2) 0.0540(10) Uani d . 1 . C N2 0.0359(2) 0.13280(10) -0.10050(10) 0.0420(10) Uani d . 1 . N C3 0.1126(3) -0.0044(2) -0.0460(2) 0.0420(10) Uani d . 1 . C H31 0.276(4) 0.000(2) -0.0088(2) 0.051(5) Uiso d . 1 . H H32 0.103(4) -0.074(2) -0.127(2) 0.057(5) Uiso d . 1 . H C4 -0.0476(3) -0.0568(2) 0.08070(10) 0.0390(10) Uani d . 1 . C F1 -0.0465(2) 0.02930(10) 0.20270(10) 0.0560(10) Uani d . 1 . F F2 -0.2697(2) -0.06750(10) 0.03460(10) 0.0580(10) Uani d . 1 . F F3 0.0198(3) -0.18660(10) 0.12780(10) 0.0730(10) Uani d . 1 . F loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 C1 0.0529(9) 0.0510(8) 0.0585(8) -0.0088(8) -0.0054(8) 0.0125(7) N2 0.0452(6) 0.0430(6) 0.0374(5) -0.0077(6) 0.0001(5) 0.0016(5) C3 0.0480(9) 0.0386(6) 0.0405(6) 0.0056(6) 0.0056(6) -0.0051(6) C4 0.0469(7) 0.0349(6) 0.0365(6) 0.0052(6) -0.0027(5) -0.0014(5) F1 0.0679(6) 0.0661(6) 0.0348(4) -0.0029(5) 0.0026(4) -0.0135(4) F2 0.0498(5) 0.0660(6) 0.0588(5) -0.0174(5) -0.0069(4) 0.0055(5) F3 0.0943(9) 0.0471(5) 0.0775(7) 0.0210(6) 0.0154(7) 0.0229(5)