Crystallography Open Database

Information card for entry 1520416

1520415 << 1520416 >> 1520417

Preview

Coordinates	1520416.cif

Structure parameters

Formula	C22 H25 Cl N5 O P Pd
Calculated formula	C22 H25 Cl N5 O P Pd
SMILES	C1C(=O)N(c2ccccc2C2c3ccccc3[Pd]([N]1=2)([P]12CN3CN(C1)CN(C2)C3)Cl)C
Title of publication	C22H25ClN5OPPd
Authors of publication	Spencer, John; Callear, Samantha K.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2009
Pages of publication	641
a	8.8363 ± 0.0004 Å
b	10.2749 ± 0.0003 Å
c	11.6567 ± 0.0005 Å
α	86.643 ± 0.003°
β	86.468 ± 0.002°
γ	86.435 ± 0.002°
Cell volume	1052.69 ± 0.07 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0686
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for significantly intense reflections	0.1018
Weighted residual factors for all reflections included in the refinement	0.1097
Goodness-of-fit parameter for all reflections included in the refinement	1.124
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.	1520416.cif
138910	2015-06-08	cif/ Adding structures of 1520416 via cif-deposit CGI script.	1520416.cif