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Information card for entry 7210153
Preview
Coordinates | 7210153.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C9 H7 N O |
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Calculated formula | C9 H7 N O |
SMILES | c1ccc2c(cccc2O)n1 |
Title of publication | Synthon identification in co-crystals and polymorphs with IR spectroscopy. Primary amides as a case study |
Authors of publication | Mukherjee, Arijit; Tothadi, Srinu; Chakraborty, Shaunak; Ganguly, Somnath; Desiraju, Gautam R. |
Journal of publication | CrystEngComm |
Year of publication | 2013 |
Journal volume | 15 |
Journal issue | 23 |
Pages of publication | 4640 |
a | 3.8348 ± 0.0009 Å |
b | 12.718 ± 0.003 Å |
c | 14.067 ± 0.003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 686.1 ± 0.3 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 4 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.039 |
Residual factor for significantly intense reflections | 0.0354 |
Weighted residual factors for significantly intense reflections | 0.089 |
Weighted residual factors for all reflections included in the refinement | 0.0908 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
180432 (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 7/21/01. |
7210153.cif |
87045 | 2013-07-13 | cif/ Adding structures of 7210153, 7210154, 7210155, 7210156 via cif-deposit CGI script. |
7210153.cif |
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Users of the data should acknowledge the original authors of the
structural data.