Information card for entry 4304455

Structure parameters

• Common name: metal phosphonate
• Formula: C60 H116 Cu4 N8 O12 P4
• Calculated formula: C60 H116 Cu4 N8 O12 P4
• SMILES: C(C)(C)(C)c1cc(C(C)(C)C)[nH][n]1[Cu]123[O]=P4(O[Cu]5([n]6[nH]c(C(C)(C)C)cc6C(C)(C)C)[O]=P(O1)(C(C)(C)C)[O]3[Cu]1([n]3[nH]c(C(C)(C)C)cc3C(C)(C)C)[O]=P(O[Cu]3([n]6c(C(C)(C)C)cc(C(C)(C)C)[nH]6)([O]=P(O1)([O]53)C(C)(C)C)O4)(O2)C(C)(C)C)C(C)(C)C
• Title of publication: A Distorted Cubic Tetranuclear Copper(II) Phosphonate Cage with a Double-Four-Ring-Type Core
• Authors of publication: Vadapalli Chandrasekhar; Loganathan Nagarajan; Rodolphe Clérac; Surajit Ghosh; Sandeep Verma
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 1067 - 1073
• a: 28.432 ± 0.006 Å
• b: 10.677 ± 0.002 Å
• c: 28.288 ± 0.006 Å
• α: 90°
• β: 119.39 ± 0.03°
• γ: 90°
• Cell volume: 7482 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.103
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1382
• Weighted residual factors for all reflections included in the refinement: 0.1514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No