Crystallography Open Database

Information card for entry 4347724

Preview

Coordinates	4347724.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58.8 H41.6 Cl1.6 Ir2 N8
Calculated formula	C58.8 H41.6 Cl1.6 Ir2 N8
SMILES	c12c3n4c5c([n]3[Ir]36([n]2c2c(cccc2)n1[Ir]124([n]4c(cccc4)c4c2cccc4)[n]2c(cccc2)c2c1cccc2)([n]1c(cccc1)c1c6cccc1)[n]1c(cccc1)c1c3cccc1)cccc5.ClCCl
Title of publication	Asymmetric Synthesis of Enantiomerically Pure Mono- and Binuclear Bis(cyclometalated) Iridium(III) Complexes.
Authors of publication	Yao, Su-Yang; Ou, Yan-Ling; Ye, Bao-Hui
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	12
Pages of publication	6018 - 6026
a	31.1358 ± 0.0006 Å
b	44.3487 ± 0.0008 Å
c	20.5543 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	28382 ± 0.9 Å³
Cell temperature	151 ± 1 K
Ambient diffraction temperature	151 ± 1 K
Number of distinct elements	5
Space group number	20
Hermann-Mauguin space group symbol	C 2 2 21
Hall space group symbol	C 2c 2
Residual factor for all reflections	0.0622
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.145
Weighted residual factors for all reflections included in the refinement	0.1524
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
271475 (current)	2021-12-16	cif/4: Fixing some Z values and formulae	4347724.cif
232468	2019-11-23	cif/ Adding structures of 4347724 via cif-deposit CGI script.	4347724.cif