Crystallography Open Database

Information card for entry 7155821

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Structure parameters

Formula	C33 H52 N4 O S
Calculated formula	C33 H52 N4 O S
SMILES	c1c(c(cc2c1nc([nH]2)N=C([S-])c1cccc(c1)OC)C)C.CCCC[N+](CCCC)(CCCC)CCCC
Title of publication	Insight into the Deprotonation at the Half-Equivalence for (Thio)Amido-Benzimidazoles in the Presence of Anions
Authors of publication	Koeller, Sylvain; Lescure, Marie-Helene; Davies, Clotilde; Desvergne, Jean-Pierre; massip, Stéphane; Bibal, Brigitte
Journal of publication	Org. Biomol. Chem.
Year of publication	2017
a	46.4589 ± 0.0008 Å
b	7.7649 ± 0.0001 Å
c	18.0818 ± 0.0013 Å
α	90°
β	93.435 ± 0.007°
γ	90°
Cell volume	6511.3 ± 0.5 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0562
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.127
Weighted residual factors for all reflections included in the refinement	0.1462
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
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.	7155821.cif
199765	2017-08-15	cif/ Adding structures of 7155821, 7155822, 7155823, 7155824, 7155825, 7155826, 7155827 via cif-deposit CGI script.	7155821.cif