Crystallography Open Database

Information card for entry 1520372

1520371 << 1520372 >> 1520373

Preview

Coordinates	1520372.cif

Structure parameters

Formula	C18 H29 Cl2 Ir N2
Calculated formula	C18 H29 Cl2 Ir N2
SMILES	Cl[Ir]1234(Cl)(=C5N(C=CN5C)CCCC)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
Title of publication	C18H29N2Cl2Ir
Authors of publication	Marr, Andrew; Penn-Kook, Annie; Lacroix, Sophie; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2009
Pages of publication	701
a	13.251 ± 0.0002 Å
b	8.739 ± 0.0002 Å
c	17.9308 ± 0.0004 Å
α	90°
β	110.145 ± 0.001°
γ	90°
Cell volume	1949.37 ± 0.07 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0298
Residual factor for significantly intense reflections	0.0239
Weighted residual factors for significantly intense reflections	0.0448
Weighted residual factors for all reflections included in the refinement	0.047
Goodness-of-fit parameter for all reflections included in the refinement	1.105
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1520372.cif
138375	2015-06-05	cif/ Adding structures of 1520372 via cif-deposit CGI script.	1520372.cif