Information card for entry 7239302

Structure parameters

• Formula: C16 H20 Ca O12 P2
• Calculated formula: C16 H20 Ca O12 P2
• Title of publication: Supramolecular networks formation in crystals of 3-carboxybenzylphosphonic acid, its complexes and salts: from coordination bonds to weak intermolecular interactions
• Authors of publication: Dobrzyńska, Danuta; Kubiak, Joanna; Janczak, Jan; Zoń, Jerzy
• Journal of publication: RSC Advances
• Year of publication: 2013
• Journal volume: 3
• Journal issue: 45
• Pages of publication: 23119
• a: 5.3149 ± 0.0011 Å
• b: 5.7684 ± 0.0012 Å
• c: 16.702 ± 0.003 Å
• α: 92.08 ± 0.01°
• β: 90.42 ± 0.01°
• γ: 93.12 ± 0.02°
• Cell volume: 510.94 ± 0.18 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections included in the refinement: 0.0622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No