Crystallography Open Database

Information card for entry 1519252

1519251 << 1519252 >> 1519253

Preview

Coordinates	1519252.cif

Structure parameters

Formula	C29 H28 Cl2 Ir N2 P S2
Calculated formula	C29 H28 Cl2 Ir N2 P S2
SMILES	[Ir]12345(Cl)([S]=P(N=C6Sc7c(N16)ccc(Cl)c7)(c1ccccc1)c1ccccc1)[c]1([c]2(C)[c]5(C)[c]3([c]41C)C)C
Title of publication	C29H28Cl2IrN2PS2
Authors of publication	Smith, Martin B.; Light, Mark E.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2000
Pages of publication	738
a	7.9797 ± 0.0001 Å
b	16.1834 ± 0.0002 Å
c	21.5337 ± 0.0003 Å
α	90°
β	90.409 ± 0.001°
γ	90°
Cell volume	2780.76 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
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	0.0337
Residual factor for significantly intense reflections	0.0271
Weighted residual factors for significantly intense reflections	0.0624
Weighted residual factors for all reflections included in the refinement	0.065
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1519252.cif
135593	2015-05-06	cif/ Adding structures of 1519252 via cif-deposit CGI script.	1519252.cif