Crystallography Open Database

Information card for entry 7219532

7219531 << 7219532 >> 7219533

Preview

Coordinates	7219532.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H58 Cl2 N2 O2 P2 Sn2
Calculated formula	C64 H58 Cl2 N2 O2 P2 Sn2
SMILES	c1(ccccc1)[Sn]([O]=P(N1CCN(P(=[O][Sn](c2ccccc2)(c2ccccc2)(c2ccccc2)Cl)(c2ccccc2)c2ccccc2)CC1)(c1ccccc1)c1ccccc1)(c1ccccc1)(Cl)c1ccccc1
Title of publication	Triphenyltin(iv) adducts of diphosphoryl ligands: structural, electronic and energy aspects from X-ray crystallography and theoretical calculations
Authors of publication	Gholivand, K.; Gholami, A.; Ebrahimi, A. A. V.; Abolghasemi, S. T.; Esrafili, M. D.; Fadaei, F. T.; Schenk, K. J.
Journal of publication	RSC Adv.
Year of publication	2015
Journal volume	5
Journal issue	23
Pages of publication	17482
a	10.5009 ± 0.0004 Å
b	11.9976 ± 0.0005 Å
c	12.6149 ± 0.0005 Å
α	65.763 ± 0.001°
β	83.328 ± 0.001°
γ	74.313 ± 0.001°
Cell volume	1395.2 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0191
Residual factor for significantly intense reflections	0.0171
Weighted residual factors for significantly intense reflections	0.0432
Weighted residual factors for all reflections included in the refinement	0.0445
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
180526 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/95.	7219532.cif
131628	2015-02-10	cif/ Adding structures of 7219527, 7219528, 7219529, 7219530, 7219531, 7219532 via cif-deposit CGI script.	7219532.cif