Crystallography Open Database

Information card for entry 4111499

Preview

Coordinates	4111499.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H26 Cl N2 Rh
Calculated formula	C26 H26 Cl N2 Rh
SMILES	[Rh]123(Cl)(=C4N5c6ccccc6C=CC5=CN4Cc4ccccc4)[CH]4=[CH]1CC[CH]2=[CH]3CC4
Title of publication	Imidazo[1,5-a]pyridine: A Versatile Architecture for Stable N-Heterocyclic Carbenes
Authors of publication	Manuel Alcarazo; Stephen J. Roseblade; Andrew R. Cowley; Rosario Fernández; John M. Brown; José M. Lassaletta
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	3290 - 3291
a	7.1357 ± 0.0002 Å
b	18.8754 ± 0.0003 Å
c	16.0479 ± 0.0003 Å
α	90°
β	101.059 ± 0.0006°
γ	90°
Cell volume	2121.34 ± 0.08 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0341
Residual factor for significantly intense reflections	0.0248
Weighted residual factors for all reflections	0.0367
Weighted residual factors for significantly intense reflections	0.0266
Weighted residual factors for all reflections included in the refinement	0.0266
Goodness-of-fit parameter for all reflections included in the refinement	1.1041
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4111499.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111499.cif
63099	2012-07-18	cif/ Adding structures of 4111499 via cif-deposit CGI script.	4111499.cif