Crystallography Open Database

Information card for entry 4509217

Preview

Coordinates	4509217.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	carbamazepine host structure with malonic acid removed
Chemical name	5H-Dibenz(b,f)azepine-5-carboxamide malonic acid
Formula	C15 H12 N2 O
Calculated formula	C15 H12 N2 O
SMILES	c12ccccc1C=Cc1ccccc1N2C(=O)N
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	10.3327 ± 0.0015 Å
b	26.611 ± 0.005 Å
c	5.0875 ± 0.0009 Å
α	90°
β	104.258 ± 0.009°
γ	90°
Cell volume	1355.8 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0805
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.1885
Weighted residual factors for all reflections included in the refinement	0.2152
Goodness-of-fit parameter for all reflections included in the refinement	1.11
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.	4509217.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.	4509217.cif