Crystallography Open Database

Information card for entry 1505214

Preview

Coordinates	1505214.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1:0.5 cocrystal of Carbamazepine and pyrazine-N,N'-dioxide
Formula	C17 H14 N3 O2
Calculated formula	C17 H14 N3 O2
Title of publication	Amide−N-Oxide Heterosynthon and Amide Dimer Homosynthon in Cocrystals of Carboxamide Drugs and PyridineN-Oxides
Authors of publication	Babu, N. Jagadeesh; Reddy, L. Sreenivas; Nangia, Ashwini
Journal of publication	Molecular Pharmaceutics
Year of publication	2007
Journal volume	4
Journal issue	3
Pages of publication	417
a	10.237 ± 0.004 Å
b	27.247 ± 0.012 Å
c	5.135 ± 0.002 Å
α	90°
β	102.708 ± 0.007°
γ	90°
Cell volume	1397.2 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1589
Residual factor for significantly intense reflections	0.138
Weighted residual factors for significantly intense reflections	0.2768
Weighted residual factors for all reflections included in the refinement	0.2868
Goodness-of-fit parameter for all reflections included in the refinement	1.294
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1505214.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505214.cif
45423	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505214 via cif-deposit CGI script.	1505214.cif