Information card for entry 7239303

Structure parameters

• Formula: C26 H32 Ca N2 O14 P2
• Calculated formula: C26 H32 Ca N2 O14 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: 4.9848 ± 0.001 Å
• b: 6.5942 ± 0.0013 Å
• c: 22.857 ± 0.005 Å
• α: 85.39 ± 0.01°
• β: 84.54 ± 0.01°
• γ: 85.06 ± 0.02°
• Cell volume: 743.2 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1539
• Residual factor for significantly intense reflections: 0.0795
• Weighted residual factors for significantly intense reflections: 0.1531
• Weighted residual factors for all reflections included in the refinement: 0.1689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No