Information card for entry 7042406

Structure parameters

• Formula: C15 H19 Co N O11
• Calculated formula: C15 H19 Co N O11
• SMILES: [Co]1([O]=C(O1)c1cc(C(=O)[O-])cc(c1)C[n+]1ccc(cc1)C(=O)[O-])([OH2])([OH2])([OH2])[OH2].O
• Title of publication: Design, structural diversity and properties of novel zwitterionic metal–organic frameworks
• Authors of publication: Aulakh, Darpandeep; Nicoletta, Anthony P.; Pyser, Joshua B.; Varghese, Juby R.; Wriedt, Mario
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 11.2047 ± 0.0008 Å
• b: 14.5919 ± 0.0009 Å
• c: 11.9668 ± 0.0007 Å
• α: 90°
• β: 116.924 ± 0.0018°
• γ: 90°
• Cell volume: 1744.5 ± 0.2 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• 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: 0.0315
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.0707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No