Crystallography Open Database

Information card for entry 4068461

Preview

Coordinates	4068461.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H31 Cl3 N P Pt
Calculated formula	C39 H31 Cl3 N P Pt
SMILES	[Pt]1(Cl)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[N](=Cc2c(c3c1cc(cc3)C)cccc2Cl)Cc1ccc(Cl)cc1
Title of publication	Five- and Seven-Membered Metallacycles in [C,N,N′] and [C,N] Cycloplatinated Compounds
Authors of publication	Martín, Raquel; Crespo, Margarita; Font-Bardia, Mercè; Calvet, Teresa
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	2
Pages of publication	587
a	11.748 ± 0.004 Å
b	15.925 ± 0.004 Å
c	18.487 ± 0.004 Å
α	90°
β	97.46 ± 0.02°
γ	90°
Cell volume	3429.4 ± 1.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0524
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.0859
Weighted residual factors for all reflections included in the refinement	0.0908
Goodness-of-fit parameter for all reflections included in the refinement	1.146
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
178574 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/84.	4068461.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068461.cif
39776	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068458, 4068459, 4068460, 4068461 via cif-deposit CGI script.	4068461.cif