Crystallography Open Database

Information card for entry 4088382

Preview

Coordinates	4088382.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H84 B Fe N8
Calculated formula	C60 H84 B Fe N8
SMILES	[Fe](=C1N(C(=C(N1CC)C)C)CC)(=C1N(C(=C(N1CC)C)C)CC)(=C1N(C(=C(N1CC)C)C)CC)=C1N(C(=C(N1CC)C)C)CC.[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	12.036 ± 0.002 Å
b	12.076 ± 0.002 Å
c	19.667 ± 0.004 Å
α	98.12 ± 0.003°
β	97.916 ± 0.003°
γ	90.19 ± 0.003°
Cell volume	2802.2 ± 0.9 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140.15 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.101
Residual factor for significantly intense reflections	0.078
Weighted residual factors for significantly intense reflections	0.2124
Weighted residual factors for all reflections included in the refinement	0.2278
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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.	4088382.cif