Information card for entry 7031587

Structure parameters

• Formula: C14 H8 Ca N2 O10
• Calculated formula: C14 H8 Ca N2 O10
• SMILES: c1(cc(cc([nH+]1)C(=O)[O-])O)C(=O)[O-].[Ca+2].c1(cc(cc(C(=O)[O-])[nH+]1)O)C(=O)[O-]
• Title of publication: Alkaline earth metal-based metal-organic framework: hydrothermal synthesis, X-ray structure and heterogeneously catalyzed Claisen-Schmidt reaction.
• Authors of publication: Saha, Debraj; Maity, Tanmoy; Koner, Subratanath
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 34
• Pages of publication: 13006
• a: 10.1524 ± 0.0003 Å
• b: 19.9761 ± 0.0006 Å
• c: 7.4902 ± 0.0002 Å
• α: 90°
• β: 94.091 ± 0.002°
• γ: 90°
• Cell volume: 1515.18 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 0.883
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No