Information card for entry 4511563

Structure parameters

• Formula: C50 H43 Mn2 N5 O16
• Calculated formula: C50 H43 Mn2 N5 O16
• SMILES: [Mn]12([n]3c(C(=O)O1)ccc1ccccc31)([n]1c(C(=O)O2)ccc2ccccc12)([OH2])[OH2].[Mn]12([n]3c(C(=O)O1)ccc1ccccc31)([n]1c(C(=O)O2)ccc2ccccc12)([OH2])[OH2].n1c(C(=O)O)ccc2c1cccc2.O.O
• Title of publication: Crystal Structure and Characterization of Manganese(II) Carboxylates: 3D Metal−Organic Frameworks
• Authors of publication: Dobrzyńska, Danuta; Jerzykiewicz, Lucjan B.; Jezierska, Julia; Duczmal, Marek
• Journal of publication: Crystal Growth & Design
• Year of publication: 2005
• Journal volume: 5
• Journal issue: 5
• Pages of publication: 1945
• a: 12.6912 ± 0.0018 Å
• b: 13.367 ± 0.003 Å
• c: 16.295 ± 0.003 Å
• α: 97 ± 0.02°
• β: 102.73 ± 0.013°
• γ: 117.685 ± 0.015°
• Cell volume: 2305.8 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0457
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 0.849
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No