Crystallography Open Database

Information card for entry 4060218

Preview

Coordinates	4060218.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C95 H99 B2 Fe N11 O
Calculated formula	C95 H99 B2 Fe N11 O
SMILES	C12=[Fe]3(=C4N(c5cccc(N2C=CN1c1c(cccc1C(C)C)C(C)C)[n]35)C=CN4c1c(cccc1C(C)C)C(C)C)([N]#CC)([N]#CC)[N]#CC.c1c(cccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.CC#N.C(C)#N.C(#N)C.O.O
Title of publication	N-Heterocyclic Pincer Dicarbene Complexes of Iron(II): C-2 and C-5 Metalated Carbenes on the Same Metal Center
Authors of publication	Andreas A. Danopoulos; Nikolaos Tsoureas; Joseph A. Wright; Mark E. Light
Journal of publication	Organometallics
Year of publication	2004
Journal volume	23
Pages of publication	166 - 168
a	33.261 ± 0.001 Å
b	30.9581 ± 0.0011 Å
c	20.083 ± 0.0008 Å
α	90°
β	125.329 ± 0.002°
γ	90°
Cell volume	16871.2 ± 1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1819
Residual factor for significantly intense reflections	0.087
Weighted residual factors for significantly intense reflections	0.2122
Weighted residual factors for all reflections included in the refinement	0.2564
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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