Crystallography Open Database

Information card for entry 4508549

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Structure parameters

Formula	C15 H13 Br N2 O
Calculated formula	C15 H13 Br N2 O
SMILES	[Br-].OC(N1c2ccccc2C=Cc2c1cccc2)=[NH2+]
Title of publication	Salt Forms of Amides: Protonation and Polymorphism of Carbamazepine and Cytenamide
Authors of publication	Buist, Amanda R.; Kennedy, Alan R.; Shankland, Kenneth; Shankland, Norman; Spillman, Mark J.
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	11
Pages of publication	5121
a	7.812 ± 0.0002 Å
b	9.5016 ± 0.0003 Å
c	18.04 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1339.05 ± 0.08 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0462
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0702
Weighted residual factors for all reflections included in the refinement	0.0739
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4508549.cif
179621	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 4/50/85.	4508549.cif
91576	2013-12-13	cif/ Adding structures of 4508544, 4508545, 4508546, 4508547, 4508548, 4508549, 4508550 via cif-deposit CGI script.	4508549.cif