Crystallography Open Database

Information card for entry 4088385

Preview

Coordinates	4088385.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H80 B Fe N6
Calculated formula	C57 H80 B Fe N6
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.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	10.1175 ± 0.0009 Å
b	15.8118 ± 0.0014 Å
c	17.1337 ± 0.0016 Å
α	90°
β	105.032 ± 0.002°
γ	90°
Cell volume	2647.2 ± 0.4 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0956
Residual factor for significantly intense reflections	0.0754
Weighted residual factors for significantly intense reflections	0.1913
Weighted residual factors for all reflections included in the refinement	0.2101
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	4088385.cif