Crystallography Open Database

Information card for entry 4082810

Preview

Coordinates	4082810.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H36 Fe N4
Calculated formula	C42 H36 Fe N4
SMILES	[Fe]1(=C2N(C)c3ccccc3N2c2ccccc2c2ccccc2N2C=1N(c1c2cccc1)C)(Cc1ccccc1)Cc1ccccc1
Title of publication	Iron(II) Dihydrocarbyls Supported by a Biphenyl-Linked Bis(benzimidazol-2-ylidene) Ligand: Syntheses and Characterization
Authors of publication	Liu, Yang; Shi, Min; Deng, Liang
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	20
Pages of publication	5660
a	10.097 ± 0.004 Å
b	12.19 ± 0.005 Å
c	16.809 ± 0.007 Å
α	69.784 ± 0.006°
β	86.117 ± 0.006°
γ	68.508 ± 0.007°
Cell volume	1802.3 ± 1.3 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1913
Residual factor for significantly intense reflections	0.0798
Weighted residual factors for significantly intense reflections	0.1902
Weighted residual factors for all reflections included in the refinement	0.2263
Goodness-of-fit parameter for all reflections included in the refinement	0.971
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
178717 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/28.	4082810.cif
126004	2014-10-30	cod/ (saulius@kolibris) Adding full bibliographies to the recently deposited structures from RSS feeds.	4082810.cif
108668	2014-04-02	cif/ Adding structures of 4082807, 4082808, 4082809, 4082810, 4082811, 4082812, 4082813, 4082814, 4082815 via cif-deposit CGI script.	4082810.cif