Crystallography Open Database

Information card for entry 4509211

Preview

Coordinates	4509211.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	carbamazepine:benzoic acid cocrystal (1:1)
Chemical name	5H-Dibenz(b,f)azepine-5-carboxamide benzoic acid
Formula	C22 H18 N2 O3
Calculated formula	C22 H18 N2 O3
SMILES	c12ccccc1C=Cc1ccccc1N2C(=O)N.c1(ccccc1)C(=O)O
Title of publication	Analysis of 50 Crystal Structures Containing Carbamazepine Using theMaterialsModule ofMercury CSD
Authors of publication	Childs, Scott L.; Wood, Peter A.; Rodríguez-Hornedo, Naír; Reddy, L. Sreenivas; Hardcastle, Kenneth I.
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	4
Pages of publication	1869
a	28.5185 ± 0.0018 Å
b	5.1607 ± 0.0004 Å
c	24.7363 ± 0.0015 Å
α	90°
β	103.448 ± 0.004°
γ	90°
Cell volume	3540.8 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0679
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.1127
Weighted residual factors for all reflections included in the refinement	0.1271
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179628 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/92.	4509211.cif
97168	2014-01-29	cif/ Adding structures of 4509211, 4509212, 4509213, 4509214, 4509215, 4509216, 4509217, 4509218, 4509219, 4509220, 4509221, 4509222, 4509223 via cif-deposit CGI script.	4509211.cif