Crystallography Open Database

Information card for entry 7229860

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Coordinates	7229860.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	IrBz
Chemical name	'(pentamethylcyclopentadienyl)Iridium(bibenzimidazole)(chloride)chlorido'
Formula	C26 H27 Cl8 Ir N4
Calculated formula	C26 H27 Cl8 Ir N4
SMILES	[Ir]12345(Cl)([c]6([c]3([c]1([c]5(C)[c]46C)C)C)C)[n]1c([nH]c3c1cccc3)c1[nH]c3c([n]21)cccc3.[Cl-].ClC(Cl)Cl.ClC(Cl)Cl
Title of publication	Catalytic reactivity of an iridium complex with a proton responsive N-donor ligand in CO2 hydrogenation to formate
Authors of publication	Gunasekar, Gunniya Hariyanandam; Yoon, Yeahsel; Baek, Il-hyun; Yoon, Sungho
Journal of publication	RSC Advances
Year of publication	2018
Journal volume	8
Journal issue	3
Pages of publication	1346
a	8.3668 ± 0.0004 Å
b	12.3575 ± 0.0005 Å
c	30.7228 ± 0.0013 Å
α	90°
β	90.524 ± 0.001°
γ	90°
Cell volume	3176.4 ± 0.2 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 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	0.0269
Residual factor for significantly intense reflections	0.0234
Weighted residual factors for significantly intense reflections	0.0575
Weighted residual factors for all reflections included in the refinement	0.0594
Goodness-of-fit parameter for all reflections included in the refinement	0.925
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
204724 (current)	2018-01-04	cif/ Adding structures of 7229860 via cif-deposit CGI script.	7229860.cif