Crystallography Open Database

Information card for entry 7155824

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Structure parameters

Formula	C50 H69 N7 O2 S2
Calculated formula	C50 H69 N7 O2 S2
SMILES	c1c(c(cc2c1nc([nH]2)N=C([S-])c1cccc(c1)OC)C)C.c1c(c(cc2c1NC(N2)=NC(=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	21.9302 ± 0.0015 Å
b	8.3467 ± 0.0006 Å
c	26.7797 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	4901.9 ± 0.5 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0723
Residual factor for significantly intense reflections	0.059
Weighted residual factors for significantly intense reflections	0.1399
Weighted residual factors for all reflections included in the refinement	0.1535
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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.	7155824.cif
199765	2017-08-15	cif/ Adding structures of 7155821, 7155822, 7155823, 7155824, 7155825, 7155826, 7155827 via cif-deposit CGI script.	7155824.cif