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Information card for entry 1511992
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Coordinates | 1511992.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | pyrazole |
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Chemical name | pyrazole |
Formula | C3 H4 N2 |
Calculated formula | C3 H4 N2 |
SMILES | c1n[nH]cc1 |
Title of publication | Pressure-Controlled Neutral‒Ionic Transition and Disordering of NH···N Hydrogen Bonds in Pyrazole |
Authors of publication | Sikora, Magdalena; Katrusiak, Andrzej |
Journal of publication | The Journal of Physical Chemistry C |
Year of publication | 2013 |
Journal volume | 117 |
Journal issue | 20 |
Pages of publication | 10661 |
a | 6.147 ± 0.003 Å |
b | 11.648 ± 0.011 Å |
c | 7.876 ± 0.007 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 563.9 ± 0.8 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Ambient diffracton pressure | 4400000 kPa |
Number of distinct elements | 3 |
Space group number | 60 |
Hermann-Mauguin space group symbol | P n a b |
Hall space group symbol | -P 2bc 2n |
Residual factor for all reflections | 0.0743 |
Residual factor for significantly intense reflections | 0.0578 |
Weighted residual factors for significantly intense reflections | 0.1712 |
Weighted residual factors for all reflections included in the refinement | 0.1797 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.424 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/1511992.html
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