Crystallography Open Database

Information card for entry 7211772

Preview

Coordinates	7211772.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	10,11-Dihydro-5H-dibenzo(b,f)azepine-5-carboxamide
Chemical name	10,11-Dihydro-5H-dibenzo(b,f)azepine-5-carboxamide
Formula	C15 H14 N2 O
Calculated formula	C15 H14 N2 O
SMILES	c12ccccc1CCc1ccccc1N2C(=O)N
Title of publication	A predicted dimer-based polymorph of 10,11-dihydrocarbamazepine (Form IV)
Authors of publication	Arlin, Jean-Baptiste; Johnston, Andrea; Miller, Gary J.; Kennedy, Alan R.; Price, Sarah L.; Florence, Alastair J.
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	1
Pages of publication	64
a	13.207 ± 0.006 Å
b	5.347 ± 0.002 Å
c	18.891 ± 0.007 Å
α	90°
β	116.37 ± 0.02°
γ	90°
Cell volume	1195.2 ± 0.9 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.0806
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.084
Weighted residual factors for all reflections included in the refinement	0.0983
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
180448 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/17.	7211772.cif
92357	2014-01-12	cif/ Adding structures of 7211772 via cif-deposit CGI script.	7211772.cif