Crystallography Open Database

Information card for entry 4078091

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Structure parameters

Formula	C88 H80 Cl N2 Ru
Calculated formula	C88 H80 Cl N2 Ru
Title of publication	BulkyN-Heterocyclic Carbene IPr* in Selected Organo- and Transition Metal-Mediated Catalytic Applications
Authors of publication	Balogh, János; Slawin, Alexandra M. Z.; Nolan, Steven P.
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	8
Pages of publication	3259
a	15.238 ± 0.003 Å
b	25.562 ± 0.005 Å
c	18.197 ± 0.004 Å
α	90°
β	91.91 ± 0.003°
γ	90°
Cell volume	7084 ± 3 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 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	0.1244
Residual factor for significantly intense reflections	0.0897
Weighted residual factors for significantly intense reflections	0.2266
Weighted residual factors for all reflections included in the refinement	0.2364
Goodness-of-fit parameter for all reflections included in the refinement	1.159
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
301830 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure.	4078091.cif
178669	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/80.	4078091.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078091.cif
57700	2012-05-18	cif/ Adding structures of 4078091 via cif-deposit CGI script.	4078091.cif