Crystallography Open Database

Information card for entry 1543953

Preview

Coordinates	1543953.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H31 Cl6 Ir N5 O4 P S
Calculated formula	C43 H31 Cl6 Ir N5 O4 P S
SMILES	[Ir]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)(c3c(c4ccc(c[n]14)N(=O)=O)cccc3)(c1c(c3ccc(c[n]23)N(=O)=O)cccc1)N=C=S.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	Syntheses, structures and properties of cyclometalated iridium(III) complexes based on 2-phenyl-5-nitropyridyl and different strong-field ancillary ligands
Authors of publication	Rui Zhao; Feng-Ling Wang; Gao Liu; Xuan Shen; Xin Wang; Ting Yang; Zhao Qiu; Ying-Jie Zhang; Su Jing; Yan Xu; Dun-Ru Zhu
Journal of publication	Inorganica Chimica Acta
Year of publication	2014
Pages of publication	372 - 378
a	12.1294 ± 0.001 Å
b	14.2619 ± 0.0012 Å
c	14.6503 ± 0.0013 Å
α	85.858 ± 0.001°
β	79.708 ± 0.001°
γ	66.392 ± 0.001°
Cell volume	2284.9 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0441
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.1097
Weighted residual factors for all reflections included in the refinement	0.1133
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
211137 (current)	2018-09-24	cif/ Removing DOI prefixes from 127 CIF files using cif_fix_values r6433.	1543953.cif
185956	2016-08-23	cif/ Adding structures of 1543953 via cif-deposit CGI script.	1543953.cif