Information card for entry 7206245

Structure parameters

• Formula: C76 H54 In2 N4 O18
• Calculated formula: C76 H54 In2 N4 O18
• SMILES: C1(=[O][In]2345([O]=C(O3)c3ccccc3c3c(C6=[O][In]789(O6)([O]=C(O7)c6ccccc6c6c(C(=[O]4)O5)cccc6)([n]4ccccc4c4[n]9cccc4)[O]=C(O8)c4ccccc4c4ccccc4C(=O)O)cccc3)([n]3ccccc3c3[n]2cccc3)O1)c1c(c2ccccc2C(=O)O)cccc1.O.O
• Title of publication: Three novel indium MOFs derived from diphenic acid: synthesis, crystal structures and supramolecular chemistry
• Authors of publication: Platero-Prats, Ana E.; Bernini, María C.; Medina, Manuela E.; López-Torres, Elena; Gutiérrez-Puebla, Enrique; Ángeles Monge, M.; Snejko, Natalia
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 15
• Pages of publication: 4965
• a: 9.9495 ± 0.0006 Å
• b: 13.0898 ± 0.0008 Å
• c: 13.2297 ± 0.0008 Å
• α: 82.543 ± 0.001°
• β: 85.472 ± 0.001°
• γ: 80.571 ± 0.001°
• Cell volume: 1682.41 ± 0.18 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No