Crystallography Open Database

Information card for entry 1551813

Preview

Coordinates	1551813.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H26 Cl Hg I2 O2 P S
Calculated formula	C28 H26 Cl Hg I2 O2 P S
SMILES	c1cc(ccc1C(=O)C([Hg]([O]=S(C)C)(I)I)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)Cl
Title of publication	Crystal Structure of Diiodo, (4′-Chlorobenzoylmethylenetriphenylphosphorane), (dimethylsulfoxide), Mercury(II) Complex, C28H26ClHgI2O2PS
Authors of publication	SABOUNCHEI, Seyyed Javad; NEMATTALAB, Hassan; KHAVASI, Hamid Reza
Journal of publication	X-ray Structure Analysis Online
Year of publication	2009
Journal volume	25
Pages of publication	13
a	15.5243 ± 0.0007 Å
b	10.0196 ± 0.0005 Å
c	20.0731 ± 0.001 Å
α	90°
β	100.292 ± 0.004°
γ	90°
Cell volume	3072.1 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
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	0.0344
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0823
Weighted residual factors for all reflections included in the refinement	0.084
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
216426 (current)	2019-06-20	cif/ Adding structures of 1551813 via cif-deposit CGI script.	1551813.cif