Crystallography Open Database

Information card for entry 4504759

Preview

Coordinates	4504759.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H17 O5 P S
Calculated formula	C19 H17 O5 P S
Title of publication	2-Anisyl-5-sulfonyldiphenylphosphine Oxide, Solid-State Structure Bearing Covalent Homonuclear Negative and Positive Charge-Assisted Hydrogen Bonds
Authors of publication	Marín-García, Liliana; Peña-Hueso, Adrián; Flores-Parra, Angelina; Contreras, Rosalinda
Journal of publication	Crystal Growth & Design
Year of publication	2006
Journal volume	6
Journal issue	4
Pages of publication	969
a	9.0546 ± 0.0002 Å
b	9.3174 ± 0.0002 Å
c	11.7975 ± 0.0003 Å
α	88.146 ± 0.001°
β	72.175 ± 0.001°
γ	70.831 ± 0.001°
Cell volume	892.41 ± 0.04 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 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 all reflections	0.055
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for all reflections	0.0525
Weighted residual factors for significantly intense reflections	0.0411
Weighted residual factors for all reflections included in the refinement	0.0411
Goodness-of-fit parameter for all reflections included in the refinement	1.1005
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4504759.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504759.cif
47512	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4504759 via cif-deposit CGI script.	4504759.cif