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Information card for entry 4507753
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Coordinates | 4507753.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Chemical name | 2:1 cocrystal of Temozolomide and NIcotinamide |
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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 Fobs | No |
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. |
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 |
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Users of the data should acknowledge the original authors of the
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