Crystallography Open Database

Information card for entry 4505361

Preview

Coordinates	4505361.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H28 O4 S
Calculated formula	C33 H28 O4 S
Title of publication	Characterization of Pseudopolymorphs of a Hydroxybenzoic Acid Derivative
Authors of publication	Jayaraman, Akhila; Balasubramaniam, Venkataramanan; Valiyaveettil, Suresh
Journal of publication	Crystal Growth & Design
Year of publication	2004
Journal volume	4
Journal issue	6
Pages of publication	1403
a	15.2949 ± 0.0008 Å
b	16.3926 ± 0.0008 Å
c	18.4924 ± 0.001 Å
α	102.875 ± 0.001°
β	101.539 ± 0.001°
γ	109.65 ± 0.001°
Cell volume	4061.3 ± 0.4 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1213
Residual factor for significantly intense reflections	0.0753
Weighted residual factors for significantly intense reflections	0.1895
Weighted residual factors for all reflections included in the refinement	0.2132
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179588 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/53.	4505361.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4505361.cif
51401	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4505361 via cif-deposit CGI script.	4505361.cif