Information card for entry 7206246

Structure parameters

• Formula: C76 H50 In2 N4 O16
• Calculated formula: C76 H50 In2 N4 O16
• SMILES: C(=O)(O[In]123([O]=C(O2)c2c(c4c(C(=O)O[In]56([O]=C(O6)c6c(c7c(C(=O)O3)cccc7)cccc6)([n]3ccccc3c3[n]5cccc3)OC(=O)c3ccccc3c3ccccc3C(=O)O)cccc4)cccc2)[n]2ccccc2c2[n]1cccc2)c1ccccc1c1ccccc1C(=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: 10.6135 ± 0.0012 Å
• b: 11.6513 ± 0.0013 Å
• c: 14.0949 ± 0.0015 Å
• α: 75.745 ± 0.002°
• β: 68.609 ± 0.002°
• γ: 88.736 ± 0.002°
• Cell volume: 1568.5 ± 0.3 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: 0.1009
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No