Crystallography Open Database

Information card for entry 4088383

Preview

Coordinates	4088383.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H100 B Fe N8
Calculated formula	C68 H100 B Fe N8
SMILES	[Fe](=C1N(C(=C(N1C(C)C)C)C)C(C)C)(=C1N(C(=C(N1C(C)C)C)C)C(C)C)(=C1N(C(=C(N1C(C)C)C)C)C(C)C)=C1N(C(=C(N1C(C)C)C)C)C(C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Three- and Four-Coordinate Homoleptic Iron(I)‒NHC Complexes: Synthesis and Characterization
Authors of publication	Ouyang, Zhenwu; Meng, Yinshan; Cheng, Jun; Xiao, Jie; Gao, Song; Deng, Liang
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	10
Pages of publication	1361
a	18.9139 ± 0.0009 Å
b	19.6493 ± 0.001 Å
c	19.2426 ± 0.001 Å
α	90°
β	116.104 ± 0.001°
γ	90°
Cell volume	6421.9 ± 0.6 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.112
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for significantly intense reflections	0.1218
Weighted residual factors for all reflections included in the refinement	0.156
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
237530 (current)	2019-11-24	cif/ Adding structures of 4088381, 4088382, 4088383, 4088384, 4088385 via cif-deposit CGI script.	4088383.cif