Crystallography Open Database

Information card for entry 4314750

Preview

Coordinates	4314750.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H53 B Cu N6 P S3
Calculated formula	C36 H53 B Cu N6 P S3
SMILES	Cn1c2=[S][Cu]3([P](C4CCCCC4)(C4CCCCC4)C4CCCCC4)[S]=c4n(ccn4C)[B](n4ccn(c4=[S]3)C)(n2cc1)c1ccccc1
Title of publication	Surface Science of Soft Scorpionates
Authors of publication	Dawn Wallace; Edward J. Quinn; David R. Armstrong; John Reglinski; Mark D. Spicer; W. Ewen Smith
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	1420 - 1427
a	9.8533 ± 0.0002 Å
b	10.0078 ± 0.0002 Å
c	19.8773 ± 0.0004 Å
α	90.41 ± 0.001°
β	94.723 ± 0.001°
γ	106.028 ± 0.001°
Cell volume	1876.59 ± 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	0.0588
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.0828
Weighted residual factors for all reflections included in the refinement	0.0915
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation probe	x-ray
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4314750.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314750.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314750.cif
7893	2011-02-03	../uploads/cif-deposit/cod/cif Adding structures of 4314750 via cif-deposit CGI script.	4314750.cif