Crystallography Open Database

Information card for entry 4082808

Preview

Coordinates	4082808.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28.5 H23 Cl3 Fe N4
Calculated formula	C28.5 H23 Cl3 Fe N4
SMILES	[Fe]1(Cl)(Cl)=C2N(C)c3ccccc3N2c2ccccc2c2ccccc2N2C=1N(c1c2cccc1)C.C(Cl)Cl
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	18.7178 ± 0.0014 Å
b	18.0198 ± 0.0013 Å
c	17.4275 ± 0.0013 Å
α	90°
β	114.146 ± 0.001°
γ	90°
Cell volume	5363.8 ± 0.7 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	0.0657
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.1031
Weighted residual factors for all reflections included in the refinement	0.1188
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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.	4082808.cif
170212	2015-11-09	cif/4: Fixing some Z values and formulae.	4082808.cif
126004	2014-10-30	cod/ (saulius@kolibris) Adding full bibliographies to the recently deposited structures from RSS feeds.	4082808.cif
108668	2014-04-02	cif/ Adding structures of 4082807, 4082808, 4082809, 4082810, 4082811, 4082812, 4082813, 4082814, 4082815 via cif-deposit CGI script.	4082808.cif