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Information card for entry 7217886
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Coordinates | 7217886.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | tert-butyl pyrazole |
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Chemical name | 1-tert-butyl-5-(4-(1-tert-butyl-1H-pyrazol-5-yl)phenyl-1H-pyrazole |
Formula | C10 H13 N2 |
Calculated formula | C10 H13 N2 |
Title of publication | Energetic and Topological Approach for Characterization of Supramolecular Clusters in Organic Crystals |
Authors of publication | Frizzo, Clarissa Piccinin; Martins, Marcos A. P.; Tier, Aniele; Gindri, Izabelle M.; Meyer, Alexandre R.; Zanatta, Nilo; Bonacorso, Helio G.; Martins, Anna C. L. |
Journal of publication | RSC Adv. |
Year of publication | 2014 |
a | 6.9093 ± 0.0001 Å |
b | 7.9188 ± 0.0001 Å |
c | 10.0033 ± 0.0002 Å |
α | 67.311 ± 0.001° |
β | 89.29 ± 0.001° |
γ | 65.606 ± 0.001° |
Cell volume | 452.795 ± 0.014 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 3 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0543 |
Residual factor for significantly intense reflections | 0.0456 |
Weighted residual factors for significantly intense reflections | 0.1268 |
Weighted residual factors for all reflections included in the refinement | 0.1426 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
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/7217886.html
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Users of the data should acknowledge the original authors of the
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