Crystallography Open Database

Information card for entry 4510732

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Structure parameters

Formula	C15 H12 N2 O
Calculated formula	C15 H12 N2 O
SMILES	O=C(N1c2c(cccc2)C=Cc2ccccc12)N
Title of publication	Electron Properties of Carbamazepine Drug in Form III
Authors of publication	El Hassan, Nouha; Ikni, Aziza; Gillet, Jean-Michel; Spasojevic-de Biré, Anne; Ghermani, Nour Eddine
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	7
Pages of publication	2887
a	7.4874 ± 0.0002 Å
b	11.0406 ± 0.0003 Å
c	13.7754 ± 0.0004 Å
α	90°
β	92.939 ± 0.001°
γ	90°
Cell volume	1137.25 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0364
Residual factor for significantly intense reflections	0.0306
Weighted residual factors for significantly intense reflections	0.0947
Weighted residual factors for all reflections included in the refinement	0.0975
Goodness-of-fit parameter for all reflections included in the refinement	0.963
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4510732.cif
179654	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/07.	4510732.cif
113133	2014-05-08	cif/ Adding structures of 4510732 via cif-deposit CGI script.	4510732.cif