Crystallography Open Database

Information card for entry 1519353

1519352 << 1519353 >> 1519354

Preview

Coordinates	1519353.cif
External links	PubChem

Structure parameters

Formula	C20.25 H18.5 Cl1.5 N2 P Pd S
Calculated formula	C20.25 H18.5 Cl1.5 N2 P Pd S
SMILES	[Pd]1(Cl)([P](Nc2sc3c([n]12)cccc3)(c1ccccc1)c1ccccc1)C.ClCCl
Title of publication	C40H36Cl2N4P2Pd2S2 . 0.5(CH2Cl2)
Authors of publication	Smith, Martin B.; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2001
Pages of publication	1025
a	9.7364 ± 0.0019 Å
b	13.149 ± 0.003 Å
c	15.993 ± 0.003 Å
α	90.42 ± 0.03°
β	99.76 ± 0.03°
γ	91.45 ± 0.03°
Cell volume	2017.1 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.1197
Residual factor for significantly intense reflections	0.0548
Weighted residual factors for significantly intense reflections	0.1186
Weighted residual factors for all reflections included in the refinement	0.1394
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519353.cif
216710	2019-07-03	Fixing Z values and formulae	1519353.cif
176729	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.	1519353.cif
135705	2015-05-07	cif/ Adding structures of 1519353 via cif-deposit CGI script.	1519353.cif