Information card for entry 7053298

Structure parameters

• Chemical name: Bromo-tris(5-cyclohexylpyrazole)zinc(II) nitrate hydrate
• Formula: C27 H44 Br N7 O4 Zn
• Calculated formula: C27 H44 Br N7 O4 Zn
• SMILES: c1([nH][n](cc1)[Zn](Br)([n]1ccc(C2CCCCC2)[nH]1)[n]1ccc(C2CCCCC2)[nH]1)C1CCCCC1.N(=O)(=O)[O-].O
• Title of publication: The effect of different ligand substituents on the chemistry of a zinc‒pyrazole anion host
• Authors of publication: Day, Jonathan; Marriott, Katie E. R.; Kilner, Colin A.; Halcrow, Malcolm A.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2010
• Journal volume: 34
• Journal issue: 1
• Pages of publication: 52
• a: 11.5875 ± 0.0016 Å
• b: 15.191 ± 0.003 Å
• c: 18.27 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3216 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No