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Information card for entry 7216653
Preview
Coordinates | 7216653.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | N-(4-cyanobenzamide)urea |
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Formula | C9 H8 N4 O2 |
Calculated formula | C9 H8 N4 O2 |
SMILES | C(#N)c1ccc(cc1)C(=O)NNC(=O)N |
Title of publication | Orthogonal H-bonding synthons, actual and virtual structures in molecular crystals: a case study |
Authors of publication | Centore, Roberto; Causà, Mauro; Cerciello, Francesca; Capone, Fabio; Fusco, Sandra |
Journal of publication | CrystEngComm |
Year of publication | 2014 |
Journal volume | 16 |
Journal issue | 39 |
Pages of publication | 9168 |
a | 4.508 ± 0.003 Å |
b | 24.111 ± 0.007 Å |
c | 9.612 ± 0.004 Å |
α | 90° |
β | 105.38 ± 0.03° |
γ | 90° |
Cell volume | 1007.3 ± 0.9 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 | 0.1524 |
Residual factor for significantly intense reflections | 0.0822 |
Weighted residual factors for significantly intense reflections | 0.2468 |
Weighted residual factors for all reflections included in the refinement | 0.2852 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
180497 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/66. |
7216653.cif |
124680 | 2014-10-06 | cif/ Updating files of 7216651, 7216652, 7216653, 7216654, 7216655, 7216656 Original log message: Adding full bibliography for 7216651--7216656.cif. |
7216653.cif |
117766 | 2014-06-17 | cif/ Adding structures of 7216652, 7216653, 7216654, 7216655, 7216656 via cif-deposit CGI script. |
7216653.cif |
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Users of the data should acknowledge the original authors of the
structural data.