Information card for entry 7004158

Structure parameters

• Common name: cadmium phosphonate
• Formula: C50 H80 Cd N8 O6 P2
• Calculated formula: C50 H80 Cd N8 O6 P2
• SMILES: c1(c(cc(cc1C(C)C)C(C)C)C(C)C)P(=O)(O[Cd]([n]1[nH]c(cc1C)C)([n]1[nH]c(cc1C)C)([n]1[nH]c(cc1C)C)([n]1[nH]c(cc1C)C)OP(=O)(c1c(cc(cc1C(C)C)C(C)C)C(C)C)O)O
• Title of publication: Assembly of tetra, di and mononuclear molecular cadmium phosphonates using 2,4,6-triisopropylphenylphosponic acid and ancillary ligands
• Authors of publication: Chandrasekhar, Vadapalli; Sasikumar, Palani; Boomishankar, Ramamoorthy
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 38
• Pages of publication: 5189 - 5196
• a: 10.736 ± 0.005 Å
• b: 11.309 ± 0.005 Å
• c: 12.698 ± 0.005 Å
• α: 65.732 ± 0.005°
• β: 75.58 ± 0.005°
• γ: 84.573 ± 0.005°
• Cell volume: 1361.1 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0579
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1353
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No