Crystallography Open Database

Information card for entry 4072444

Preview

Coordinates	4072444.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H17 Br Cl2 N2 O Pt S
Calculated formula	C13 H17 Br Cl2 N2 O Pt S
SMILES	[Pt](Cl)(Cl)(=C1N(C)C=CN1Cc1c(Br)cccc1)[S](C)(=O)C
Title of publication	Synthesis of Mixed NHC/L Platinum(II) Complexes: Restricted Rotation of the NHC Group
Authors of publication	Newman, Christopher P.; Deeth, Robert J.; Clarkson, Guy J.; Rourke, Jonathan P.
Journal of publication	Organometallics
Year of publication	2007
Journal volume	26
Journal issue	25
Pages of publication	6225
a	7.8123 ± 0.0011 Å
b	10.1259 ± 0.0015 Å
c	11.3338 ± 0.0016 Å
α	91.66 ± 0.003°
β	98.459 ± 0.004°
γ	99.046 ± 0.003°
Cell volume	874.5 ± 0.2 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0626
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.0949
Weighted residual factors for all reflections included in the refinement	0.1005
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
178613 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/24.	4072444.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4072444.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4072444.cif
45148	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 4072442, 4072443, 4072444, 4072445, 4072446 via cif-deposit CGI script.	4072444.cif