Information card for entry 4334565

Structure parameters

• Formula: C66 H89 In3 N7 O24.5 P6
• Calculated formula: C66 H89 In3 N7 O24.5 P6
• SMILES: [In]1234([O]=P(O[In]56([O]=P(O1)(O[In]1(OP(=[O]5)(O2)C2CCCC2)([O]=P(O3)(O)C2CCCC2)(OP(O)(=O)C2CCCC2)[n]2cccc3c2c2[n]1cccc2cc3)C1CCCC1)(OP(=O)(O)C1CCCC1)[n]1cccc2c1c1[n]6cccc1cc2)(O)C1CCCC1)[n]1c2c3[n]4cccc3ccc2ccc1.O=N(=O)[O-].O.O.O.O
• Title of publication: Molecular Indium(III) Phosphonates Possessing Ring and Cage Structures. Synthesis and Structural Characterization of [In2(t-BuPO3H)4(phen)2Cl2] and [In3(C5H9PO3)2(C5H9PO3H)4(phen)3].NO3.3.5H2O
• Authors of publication: Vadapalli Chandrasekhar; Joydeb Goura; Andrew Duthie
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 4819 - 4824
• a: 17.854 ± 0.005 Å
• b: 40.106 ± 0.005 Å
• c: 21.363 ± 0.005 Å
• α: 90 ± 0.005°
• β: 94.303 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 15254 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1735
• Residual factor for significantly intense reflections: 0.088
• Weighted residual factors for significantly intense reflections: 0.1993
• Weighted residual factors for all reflections included in the refinement: 0.252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No