Crystallography Open Database

Information card for entry 4506231

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Structure parameters

Formula	C56 H39 N O12 S3
Calculated formula	C56 H39 N O12 S3
SMILES	S(c1c(C(=O)O)cccc1)C1=C(C)C(=O)c2c(C1=O)cccc2.C(#N)C
Title of publication	Polymorphs and Solvates of 2-(1,4-Dihydro-1,4-dioxonaphthalen-3-ylthio)benzoic Acid
Authors of publication	Jali, Bigyan R.; Baruah, Jubaraj B.
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	6
Pages of publication	3114
a	7.7394 ± 0.0003 Å
b	13.4693 ± 0.0006 Å
c	24.0125 ± 0.0012 Å
α	103.506 ± 0.004°
β	99.067 ± 0.003°
γ	96.329 ± 0.003°
Cell volume	2375.18 ± 0.19 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0697
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.1318
Weighted residual factors for all reflections included in the refinement	0.1517
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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.	4506231.cif
179598	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 4/50/62.	4506231.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506231.cif
62195	2012-07-07	cif/ Adding structures of 4506231 via cif-deposit CGI script.	4506231.cif