Crystallography Open Database

Information card for entry 4074054

Preview

Coordinates	4074054.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H30 Cl2 N2 O Pt S
Calculated formula	C23 H30 Cl2 N2 O Pt S
SMILES	[Pt](Cl)(Cl)([S](=O)(C)C)=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	Electronic Properties of N-Heterocyclic Carbene (NHC) Ligands: Synthetic, Structural, and Spectroscopic Studies of (NHC)Platinum(II) Complexes
Authors of publication	Fantasia, Serena; Petersen, Jeffrey L.; Jacobsen, Heiko; Cavallo, Luigi; Nolan, Steven P.
Journal of publication	Organometallics
Year of publication	2007
Journal volume	26
Journal issue	24
Pages of publication	5880
a	10.4897 ± 0.0012 Å
b	13.5796 ± 0.0017 Å
c	18.082 ± 0.002 Å
α	90°
β	104.939 ± 0.002°
γ	90°
Cell volume	2488.7 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.0678
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.1496
Weighted residual factors for all reflections included in the refinement	0.1596
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
178629 (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 4/07/40.	4074054.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4074054.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4074054.cif
46703	2012-03-21	../uploads/cif-deposit/cod/cif Adding structures of 4074054 via cif-deposit CGI script.	4074054.cif