Crystallography Open Database

Information card for entry 4512303

Preview

Coordinates	4512303.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H10 Cl I2 N
Calculated formula	C13 H10 Cl I2 N
SMILES	c12[nH+]c3ccccc3cc2cccc1.II.[Cl-]
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	10.2879 ± 0.0004 Å
b	17.9944 ± 0.0004 Å
c	8.8718 ± 0.0003 Å
α	90°
β	122.427 ± 0.005°
γ	90°
Cell volume	1386.3 ± 0.11 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0216
Residual factor for significantly intense reflections	0.0175
Weighted residual factors for significantly intense reflections	0.0384
Weighted residual factors for all reflections included in the refinement	0.0398
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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.	4512303.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.	4512303.cif
127347	2014-11-16	cif/ Adding structures of 4512299, 4512300, 4512301, 4512302, 4512303, 4512304 via cif-deposit CGI script.	4512303.cif