Crystallography Open Database

Information card for entry 4505360

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Structure parameters

Formula	C33 H28 O4 S
Calculated formula	C33 H28 O4 S
SMILES	OC(=O)c1cc(c(O)c(c1)c1ccc(c2ccccc2)cc1)c1ccc(c2ccccc2)cc1.S(C)(C)=O
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	5.9262 ± 0.0006 Å
b	22.095 ± 0.002 Å
c	19.9471 ± 0.0019 Å
α	90°
β	91.569 ± 0.002°
γ	90°
Cell volume	2610.9 ± 0.4 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0934
Residual factor for significantly intense reflections	0.0642
Weighted residual factors for significantly intense reflections	0.1339
Weighted residual factors for all reflections included in the refinement	0.1454
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4505360.cif
179588	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.	4505360.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4505360.cif
51400	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4505360 via cif-deposit CGI script.	4505360.cif