Information card for entry 4305140

Structure parameters

• Common name: metal phosphonate
• Formula: C69 H124 Cu12 N20 O21 P4
• Calculated formula: C69 H116 Cu12 N20 O21 P4
• Title of publication: Barrel- and Crown-Shaped Dodecanuclear Copper(II) Cages Built from Phosphonate, Pyrazole, and Hydroxide Ligands
• Authors of publication: Vadapalli Chandrasekhar; Loganathan Nagarajan; Rodolphe Clérac; Surajit Ghosh; Tapas Senapati; Sandeep Verma
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 5347 - 5354
• a: 16.0202 ± 0.0008 Å
• b: 16.486 ± 0.0007 Å
• c: 20.6953 ± 0.0015 Å
• α: 95.156 ± 0.005°
• β: 97.146 ± 0.005°
• γ: 108.988 ± 0.004°
• Cell volume: 5078.5 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.1485
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 0.678
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No