Crystallography Open Database

Information card for entry 4512302

Preview

Coordinates	4512302.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H16 Br N3 O
Calculated formula	C15 H16 Br N3 O
SMILES	[Br-].O=C(N1c2c(C=Cc3c1cccc3)cccc2)N.[NH4+]
Title of publication	Ionic Cocrystals of Pharmaceutical Compounds: Sodium Complexes of Carbamazepine
Authors of publication	Buist, Amanda R.; Kennedy, Alan R.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	12
Pages of publication	6508
a	11.0877 ± 0.0007 Å
b	5.4381 ± 0.0004 Å
c	24.663 ± 0.0019 Å
α	90°
β	101.058 ± 0.007°
γ	90°
Cell volume	1459.47 ± 0.18 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0842
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.0774
Weighted residual factors for all reflections included in the refinement	0.0892
Goodness-of-fit parameter for all reflections included in the refinement	0.995
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
179670 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/23.	4512302.cif
131337	2015-02-07	cif/ Updating files of 4512299, 4512300, 4512301, 4512302, 4512303, 4512304 Original log message: Adding full bibliography for 4512299--4512304.cif.	4512302.cif
127347	2014-11-16	cif/ Adding structures of 4512299, 4512300, 4512301, 4512302, 4512303, 4512304 via cif-deposit CGI script.	4512302.cif