Information card for entry 2105871

Structure parameters

• Formula: C30 H34 Ca N2 O6 P2
• Calculated formula: C30 H34 Ca N2 O6 P2
• SMILES: c1cc(ccc1)P(=O)(c1ccccc1)[O-].[Ca]([O]=CN(C)C)[O]=CN(C)C.c1(ccccc1)P(=O)(c1ccccc1)[O-]
• Title of publication: Linear alkaline earth metal phosphinate coordination polymers: synthesis and structural characterization
• Authors of publication: Rood, Jeffrey A.; Huttenstine, Ashley L.; Schmidt, Zachery A.; White, Michael R.; Oliver, Allen G.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 3
• Pages of publication: 602 - 607
• a: 9.7975 ± 0.0002 Å
• b: 5.79149 ± 0.00016 Å
• c: 25.7052 ± 0.0007 Å
• α: 90°
• β: 97.272 ± 0.003°
• γ: 90°
• Cell volume: 1446.84 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0583
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes