Crystallography Open Database

Information card for entry 4336074

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Coordinates	4336074.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Chloro(μ^4^-1,5-cyclooctadiene)[1,3-bis(2,4,6-triisopropylbenzyl)- (5,6-dimethyl)benzimidazol-2-ylidene] iridium(I)
Formula	C49 H70 Cl Ir N2
Calculated formula	C49 H70 Cl Ir N2
Title of publication	N-Benzyl Substituted N-Heterocyclic Carbene Complexes of Iridium(I): Assessment in Transfer Hydrogenation Catalyst
Authors of publication	Süleyman Gülcemal; Aytaç Gürhan Gökçe; Bekir Çetinkaya
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	10601 - 10609
a	16.8968 ± 0.0002 Å
b	16.8968 ± 0.0002 Å
c	32.295 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	9220.3 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0573
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.1071
Weighted residual factors for all reflections included in the refinement	0.1142
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179463 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/60.	4336074.cif
102044	2014-02-19	cif/ Adding structures of 4336074 via cif-deposit CGI script.	4336074.cif