Information card for entry 7107687

Structure parameters

• Common name: SrSBBA
• Formula: C80 H76 N8 O36 S4 Sr5
• Calculated formula: C80 H76 N8 O36 S4 Sr5
• SMILES: C(=O)([O-])c1ccc(cc1)S(=O)(=O)c1ccc(cc1)C(=O)[O-].[Sr+2].N(C=O)(C)C.N(C)(C)C=O.[Sr+2].N(C=O)(C)C.S(=O)(=O)(c1ccc(C(=O)[O-])cc1)c1ccc(cc1)C(=O)[O-].[Sr+2].N(C=O)(C)C.O=C[O-].C(=O)([O-])c1ccc(cc1)S(=O)(=O)c1ccc(cc1)C(=O)[O-].[Sr+2].N(C=O)(C)C.N(C)(C)C=O.[Sr+2].N(C=O)(C)C.S(=O)(=O)(c1ccc(C(=O)[O-])cc1)c1ccc(cc1)C(=O)[O-].[Sr+2].N(C=O)(C)C.O=C[O-]
• Title of publication: Alkali earth metal (Ca, Sr, Ba) based thermostable metal-organic frameworks (MOFs) for proton conduction
• Authors of publication: Tanay Kundu; Subash Sahoo; Rahul Banerjee
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 4998
• a: 13.9492 ± 0.0009 Å
• b: 15.6692 ± 0.0013 Å
• c: 15.9071 ± 0.0013 Å
• α: 60.919 ± 0.009°
• β: 72.626 ± 0.006°
• γ: 88.389 ± 0.006°
• Cell volume: 2871.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.099
• Residual factor for significantly intense reflections: 0.0825
• Weighted residual factors for significantly intense reflections: 0.2336
• Weighted residual factors for all reflections included in the refinement: 0.2534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No