Crystallography Open Database

Information card for entry 2300389

Preview

Coordinates	2300389.cif
Original paper (by DOI)	HTML

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	Focusing optics for molybdenum radiation: a bright laboratory source for small-molecule crystallography
Authors of publication	Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Journal of Applied Crystallography
Year of publication	2004
Journal volume	37
Journal issue	6
Pages of publication	988
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
176809 (current)	2016-02-21	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2.	2300389.cif
94331	2014-01-23	cif/ Adding structures of 2300389, 2300390 via cif-deposit CGI script.	2300389.cif