Information card for entry 7013820

Structure parameters

• Common name: trans-diaquo-bis(pyrazole-3-carboxylic acid-5- carboxylate)zinc(ii) dihydrate
• Chemical name: trans-diaquo-bis(pyrazole-3-carboxylic acid-5-carboxylate)zinc(II) dihydrate
• Formula: C10 H14 N4 O12 Zn
• Calculated formula: C10 H14 N4 O12 Zn
• SMILES: c12cc([nH][n]2[Zn]2(OC1=O)([OH2])([n]1c(cc(C(=O)O)[nH]1)C(=O)O2)[OH2])C(=O)O.O.O
• Title of publication: The building block approach to extended solids: 3,5-pyrazoledicarboxylate coordination compounds of increasing dimensionality.
• Authors of publication: King, Philippa; Clérac, Rodolphe; Anson, Christopher E.; Powell, Annie K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2004
• Journal issue: 6
• Pages of publication: 852 - 861
• a: 10.021 ± 0.002 Å
• b: 12.456 ± 0.005 Å
• c: 6.871 ± 0.003 Å
• α: 90°
• β: 108.23 ± 0.03°
• γ: 90°
• Cell volume: 814.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0523
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No