Crystallography Open Database

Information card for entry 4507752

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Structure parameters

Chemical name	2:1 cocrystal of Temozolomide and Isonicotinamide
Formula	C18 H18 N14 O5
Calculated formula	C18 H18 N14 O5
SMILES	n12c(nnn(c1=O)C)c(nc2)C(=O)N.n12c(nnn(c1=O)C)c(nc2)C(=O)N.O=C(c1ccncc1)N
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	9.645 ± 0.003 Å
b	10.609 ± 0.003 Å
c	10.925 ± 0.003 Å
α	87.125 ± 0.005°
β	75.546 ± 0.004°
γ	87.003 ± 0.004°
Cell volume	1080.2 ± 0.5 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	0.0786
Residual factor for significantly intense reflections	0.0511
Weighted residual factors for significantly intense reflections	0.1242
Weighted residual factors for all reflections included in the refinement	0.1412
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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