Crystallography Open Database

Information card for entry 1519351

1519350 << 1519351 >> 1519352

Preview

Coordinates	1519351.cif

Structure parameters

Formula	C20 H17 Cl2 N2 P Pd S
Calculated formula	C20 H17 Cl2 N2 P Pd S
SMILES	[Pd]1(Cl)([P](Nc2sc3c([n]12)ccc(Cl)c3)(c1ccccc1)c1ccccc1)C
Title of publication	C20H17Cl2N2PPdS
Authors of publication	Smith, Martin B.; Light, Mark E.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2001
Pages of publication	1014
a	21.0715 ± 0.0003 Å
b	8.1962 ± 0.0001 Å
c	35.2981 ± 0.0007 Å
α	90°
β	95.219 ± 0.001°
γ	90°
Cell volume	6070.93 ± 0.17 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0835
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.0883
Weighted residual factors for all reflections included in the refinement	0.0988
Goodness-of-fit parameter for all reflections included in the refinement	0.98
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.	1519351.cif
135703	2015-05-07	cif/ Adding structures of 1519351 via cif-deposit CGI script.	1519351.cif