Crystallography Open Database

Information card for entry 4512304

Preview

Coordinates	4512304.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H10 Br I2 N
Calculated formula	C13 H10 Br I2 N
SMILES	II.[Br-].[nH+]1c2ccccc2cc2ccccc12
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	18.0581 ± 0.0012 Å
b	10.3454 ± 0.0003 Å
c	14.9699 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2796.7 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0279
Residual factor for significantly intense reflections	0.0251
Weighted residual factors for significantly intense reflections	0.0499
Weighted residual factors for all reflections included in the refinement	0.051
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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.	4512304.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.	4512304.cif
127347	2014-11-16	cif/ Adding structures of 4512299, 4512300, 4512301, 4512302, 4512303, 4512304 via cif-deposit CGI script.	4512304.cif