Crystallography Open Database

Information card for entry 7203597

7203596 << 7203597 >> 7203598

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Coordinates	7203597.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	5H-dibenz(b,f)azepine-5-carboxamide 10,11-dihydro-5H- dibenz(b,f)azepine-5-carboxamide (1/1)
Chemical name	5H-dibenz[b,f]azepine-5-carboxamide 10,11-dihydro-5H-dibenz[b,f]azepine- 5-carboxamide (1/1)
Formula	C15 H13 N2 O
Calculated formula	C15 H13 N2 O
Title of publication	Control and prediction of packing motifs: a rare occurrence of carbamazepine in a catemeric configuration
Authors of publication	Florence, A. J.; Leech, C. K.; Shankland, N.; Shankland, K.; Johnston, A.
Journal of publication	CrystEngComm
Year of publication	2006
Journal volume	8
Journal issue	10
Pages of publication	746
a	9.088 ± 0.002 Å
b	10.425 ± 0.004 Å
c	25.005 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	2369 ± 1.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1045
Residual factor for significantly intense reflections	0.0603
Weighted residual factors for significantly intense reflections	0.1488
Weighted residual factors for all reflections included in the refinement	0.1617
Goodness-of-fit parameter for all reflections included in the refinement	0.954
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180366 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/35.	7203597.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7203597.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7203597.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7203597.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7203597.cif