Crystallography Open Database

Information card for entry 4510733

Preview

Coordinates	4510733.cif
Original paper (by DOI)	HTML

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	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0114
Residual factor for significantly intense reflections	0.0114
Weighted residual factors for significantly intense reflections	0.0108
Weighted residual factors for all reflections included in the refinement	0.0108
Goodness-of-fit parameter for all reflections included in the refinement	0.589
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
288073 (current)	2023-12-06	cif/ Changed data name '_atom_site_refinement_flag' to '_atom_site_refinement_flags' in entries 1512202, 1512203, 4081350, 4510731, 4510733.	4510733.cif
282087	2023-03-28	cif/4/51/07/ (antanas@echidna) Changed the '_refine_ls_structure_factor_coef' data item value from 'F**1' to 'F' after consulting the original publication.	4510733.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4510733.cif
113134	2014-05-08	cif/ Adding structures of 4510733 via cif-deposit CGI script.	4510733.cif