Crystallography Open Database

Information card for entry 4507751

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Structure parameters

Chemical name	1:1 cocrystal of Temozolomide and Caffeine
Formula	C14 H16 N10 O4
Calculated formula	C14 H16 N10 O4
SMILES	n12c(nnn(c1=O)C)c(nc2)C(=O)N.N1(c2c(C(=O)N(C1=O)C)n(C)cn2)C
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	8.698 ± 0.003 Å
b	9.187 ± 0.003 Å
c	12.231 ± 0.004 Å
α	73.87 ± 0.03°
β	87.42 ± 0.03°
γ	64.52 ± 0.03°
Cell volume	844.4 ± 0.6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1115
Residual factor for significantly intense reflections	0.0573
Weighted residual factors for significantly intense reflections	0.1447
Weighted residual factors for all reflections included in the refinement	0.1633
Goodness-of-fit parameter for all reflections included in the refinement	0.897
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4507751.cif
179613	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.	4507751.cif
85662	2013-05-07	cif/ Adding structures of 4507751 via cif-deposit CGI script.	4507751.cif