Crystallography Open Database

Information card for entry 4073837

Preview

Coordinates	4073837.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H50 K O2 P3 S2
Calculated formula	C50 H50 K O2 P3 S2
Title of publication	Anions of Tridentate SPS Ligands: Syntheses, X-ray Structures and DFT Calculations
Authors of publication	Doux, Marjolaine; Thuéry, Pierre; Blug, Matthias; Ricard, Louis; Le Floch, Pascal; Arliguie, Thérèse; Mézailles, Nicolas
Journal of publication	Organometallics
Year of publication	2007
Journal volume	26
Journal issue	23
Pages of publication	5643
a	12.324 ± 0.001 Å
b	13.105 ± 0.001 Å
c	15.844 ± 0.001 Å
α	74.112 ± 0.001°
β	68.143 ± 0.001°
γ	86.087 ± 0.001°
Cell volume	2282.6 ± 0.3 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0727
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.1341
Weighted residual factors for all reflections included in the refinement	0.1471
Goodness-of-fit parameter for all reflections included in the refinement	1.092
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178627 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/38.	4073837.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4073837.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4073837.cif
46574	2012-03-21	../uploads/cif-deposit/cod/cif Adding structures of 4073835, 4073836, 4073837, 4073838, 4073839 via cif-deposit CGI script.	4073837.cif