Information card for entry 7018475

Structure parameters

• Common name: PCM-14 (375 K)
• Formula: C22 H24 Ca O10.5 P
• Calculated formula: C22 H21 Ca O10.5 P
• SMILES: c1(ccc(cc1)C(=O)[O-])[P+](c1ccc(cc1)C(=O)[O-])(C)c1ccc(cc1)C(=O)[O-].O.O.[Ca]([OH2])([OH2])[OH2]
• Title of publication: CO(2) adsorption properties of a Ca(ii)-based organophosphonium coordination material.
• Authors of publication: Ibarra, Ilich A.; Tan, Kristina E.; Lynch, Vincent M.; Humphrey, Simon M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 14
• Pages of publication: 3920 - 3923
• a: 17.124 ± 0.002 Å
• b: 17.124 ± 0.002 Å
• c: 17.124 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5021.3 ± 1 ų
• Cell temperature: 375 ± 2 K
• Ambient diffraction temperature: 375 ± 2 K
• Number of distinct elements: 5
• Space group number: 199
• Hermann-Mauguin space group symbol: I 21 3
• Hall space group symbol: I 2b 2c 3
• Residual factor for all reflections: 0.1065
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.143
• Weighted residual factors for all reflections included in the refinement: 0.1597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No