Crystallography Open Database

Information card for entry 1519586

1519585 << 1519586 >> 1519587

Preview

Coordinates	1519586.cif

Structure parameters

Formula	C33 H33 N3 O6 Pd S3
Calculated formula	C33 H33 N3 O6 Pd S3
SMILES	C1[C]2#[C]3CN(C[C]4#[C]5CN(C[C]6#[C](CN1S(=O)(=O)c1ccc(C)cc1)[Pd]23456)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1
Title of publication	1,6,11-tris[(4-methylphenyl)sulfonyl]-1,6,11-triazaciclopentadeca-3,8,13- triynepalladium
Authors of publication	Hursthouse, Michael B.; Coles, Simon J.
Journal of publication	Crystal Structure Report Archive
Year of publication	2004
Pages of publication	144
a	8.5627 ± 0.0002 Å
b	10.4508 ± 0.0006 Å
c	35.5429 ± 0.0017 Å
α	90°
β	94.294 ± 0.003°
γ	90°
Cell volume	3171.7 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0461
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.0982
Weighted residual factors for all reflections included in the refinement	0.1104
Goodness-of-fit parameter for all reflections included in the refinement	1.811
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.	1519586.cif
136194	2015-05-13	cif/ Adding structures of 1519586 via cif-deposit CGI script.	1519586.cif