Crystallography Open Database

Information card for entry 4111502

Preview

Coordinates	4111502.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H40 F6 N4 P Rh
Calculated formula	C30 H40 F6 N4 P Rh
SMILES	[Rh]123(=c4n5ccccc5cn4C(C)(C)C)(=c4n5ccccc5cn4C(C)(C)C)[CH]4=[CH]1CC[CH]2=[CH]3CC4.[P](F)(F)(F)(F)(F)[F-]
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	16.2854 ± 0.0002 Å
b	12.0729 ± 0.0002 Å
c	16.4613 ± 0.0003 Å
α	90°
β	109.007 ± 0.0005°
γ	90°
Cell volume	3060.03 ± 0.08 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
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	0.0332
Residual factor for significantly intense reflections	0.024
Weighted residual factors for all reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0275
Weighted residual factors for all reflections included in the refinement	0.0275
Goodness-of-fit parameter for all reflections included in the refinement	1.0679
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.	4111502.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111502.cif
63102	2012-07-18	cif/ Adding structures of 4111502 via cif-deposit CGI script.	4111502.cif