Crystallography Open Database

Information card for entry 4334453

Preview

Coordinates	4334453.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H53 Cl4 P3 Pt
Calculated formula	C40 H53 Cl4 P3 Pt
SMILES	[Pt]12(Cl)[P](c3ccc4c5c(ccc([P]1(C(C)C)C(C)C)c35)CC4)(C(C)C)c1ccc3c4c(ccc([P]2(C(C)C)C(C)C)c14)CC3.ClCCl.[Cl-]
Title of publication	Synthetic, Structural, NMR, and Computational Study of a Geminally Bis(peri-substituted) Tridentate Phosphine and Its Chalcogenides and Transition-Metal Complexes
Authors of publication	Matthew J. Ray; Rebecca A. M. Randall; Kasun S. Athukorala Arachchige; Alexandra M. Z. Slawin; Michael Bühl; Tomas Lebl; Petr Kilian
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	4346 - 4359
a	11.2875 ± 0.0018 Å
b	12.5211 ± 0.0019 Å
c	16.974 ± 0.003 Å
α	65.323 ± 0.007°
β	72.968 ± 0.009°
γ	75.14 ± 0.009°
Cell volume	2059.3 ± 0.6 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for all reflections included in the refinement	0.1099
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179447 (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 4/33/44.	4334453.cif
100280	2014-02-04	cif/ Adding structures of 4334453 via cif-deposit CGI script.	4334453.cif