Crystallography Open Database

Information card for entry 7153369

Preview

Structure parameters

Formula	C24 H28 Br2 N4 S
Calculated formula	C24 H28 Br2 N4 S
SMILES	Brc1ccc(N(C(=N\c2ccc(Br)cc2)/N2CCCCC2)C(=S)N2CCCCC2)cc1
Title of publication	Arylthioureas with bromine or its equivalents gives no 'Hugerschoff' reaction product.
Authors of publication	Yella, Ramesh; Murru, Siva; Ali, Abdur Rezzak; Patel, Bhisma K.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2010
Journal volume	8
Journal issue	15
Pages of publication	3389 - 3393
a	9.2041 ± 0.0017 Å
b	11.356 ± 0.002 Å
c	23.799 ± 0.005 Å
α	90°
β	93.183 ± 0.012°
γ	90°
Cell volume	2483.7 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1539
Residual factor for significantly intense reflections	0.0638
Weighted residual factors for significantly intense reflections	0.117
Weighted residual factors for all reflections included in the refinement	0.1398
Goodness-of-fit parameter for all reflections included in the refinement	0.899
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7153369.cif
180319	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/33.	7153369.cif
93235	2014-01-12	cif/ Adding structures of 7153369, 7153370, 7153371, 7153372, 7153373 via cif-deposit CGI script.	7153369.cif