Crystallography Open Database

Information card for entry 4507757

Preview

Coordinates	4507757.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2:1 cocrystal of Temzolomide and Saccharin
Formula	C19 H17 N13 O7 S
Calculated formula	C19 H17 N13 O7 S
Title of publication	Temozolomide Cocrystals with Carboxamide Coformers
Authors of publication	Sanphui, Palash; Babu, N. Jagadeesh; Nangia, Ashwini
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	5
Pages of publication	2208
a	6.521 ± 0.003 Å
b	8.064 ± 0.004 Å
c	11.952 ± 0.005 Å
α	76.591 ± 0.007°
β	75.856 ± 0.007°
γ	87.095 ± 0.007°
Cell volume	592.8 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0714
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.1067
Weighted residual factors for all reflections included in the refinement	0.1205
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179613 (current)	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 4/50/77.	4507757.cif
85668	2013-05-07	cif/ Adding structures of 4507757 via cif-deposit CGI script.	4507757.cif