Crystallography Open Database

Information card for entry 4333820

Preview

Coordinates	4333820.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25.5 H30.5 Cl6.5 N3 O4 Pt S
Calculated formula	C25.5 H30.5 Cl6.5 N3 O4 Pt S
SMILES	[Pt](Cl)(Cl)([S](=O)(C)C)[N](=C(Nc1c(OC)cccc1)Nc1c(OC)cccc1)c1c(OC)cccc1.ClC(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	Dual Role of Acetate as a Nucleophile and as an Internal Base in Cycloplatination Reaction of sym-N,N',N"-Triarylguanidines
Authors of publication	Palani Elumalai; Natesan Thirupathi; Munirathinam Nethaji
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	1883 - 1894
a	12.658 ± 0.005 Å
b	16.391 ± 0.005 Å
c	16.94 ± 0.004 Å
α	79.543 ± 0.005°
β	75.782 ± 0.005°
γ	76.201 ± 0.004°
Cell volume	3280.3 ± 1.8 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	0.0368
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0708
Weighted residual factors for all reflections included in the refinement	0.073
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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
179441 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/38.	4333820.cif
169182	2015-10-18	cif/4: Fixing Z values and formulae	4333820.cif
99628	2014-02-03	cif/ Adding structures of 4333820 via cif-deposit CGI script.	4333820.cif