Crystallography Open Database

Information card for entry 4088381

Preview

Coordinates	4088381.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H68 B Fe N8
Calculated formula	C52 H68 B Fe N8
SMILES	[Fe](=C1N(C(=C(N1C)C)C)C)(=C1N(C(=C(N1C)C)C)C)(=C1N(C(=C(N1C)C)C)C)=C1N(C(=C(N1C)C)C)C.c1(ccccc1)[B-](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	11.5838 ± 0.0011 Å
b	23.941 ± 0.002 Å
c	18.695 ± 0.0018 Å
α	90°
β	93.407 ± 0.002°
γ	90°
Cell volume	5175.5 ± 0.8 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1328
Residual factor for significantly intense reflections	0.0603
Weighted residual factors for significantly intense reflections	0.1168
Weighted residual factors for all reflections included in the refinement	0.1326
Goodness-of-fit parameter for all reflections included in the refinement	0.9
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.	4088381.cif