Crystallography Open Database

Information card for entry 4507753

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Structure parameters

Chemical name	2:1 cocrystal of Temozolomide and NIcotinamide
Formula	C18 H18 N14 O5
Calculated formula	C18 H18 N14 O5
SMILES	n12c(nnn(c1=O)C)c(C(=O)N)nc2.O=C(c1cccnc1)N.O=c1n2c(nnn1C)c(nc2)C(=O)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	12.4071 ± 0.0011 Å
b	6.631 ± 0.0006 Å
c	26.504 ± 0.002 Å
α	90°
β	92.91 ± 0.002°
γ	90°
Cell volume	2177.7 ± 0.3 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	0.0929
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.1246
Weighted residual factors for all reflections included in the refinement	0.1442
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4507753.cif
201982	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.	4507753.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.	4507753.cif
85664	2013-05-07	cif/ Adding structures of 4507753 via cif-deposit CGI script.	4507753.cif