Information card for entry 4334564

Structure parameters

• Formula: C40 H56 Cl2 In2 N4 O12 P4
• Calculated formula: C40 H56 Cl2 In2 N4 O12 P4
• SMILES: c12c3[n](ccc1)[In]1(OP(=O)(O)C(C)(C)C)([O]=P(O)(C(C)(C)C)O[In]4([n]5c6c7c(ccc[n]47)ccc6ccc5)(OP(=O)(O)C(C)(C)C)([O]=P(O)(O1)C(C)(C)C)Cl)(Cl)[n]1cccc(c31)cc2
• 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: 12.1925 ± 0.0018 Å
• b: 10.6948 ± 0.0016 Å
• c: 19.807 ± 0.003 Å
• α: 90°
• β: 105.909 ± 0.002°
• γ: 90°
• Cell volume: 2483.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No