Information card for entry 7107686

Structure parameters

• Common name: CASBBA
• Formula: C23 H29 Ca N3 O9 S
• Calculated formula: C23 H29 Ca N3 O9 S
• 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: 8.722 ± 0.0003 Å
• b: 27.5302 ± 0.0008 Å
• c: 11.2194 ± 0.0003 Å
• α: 90°
• β: 107.284 ± 0.003°
• γ: 90°
• Cell volume: 2572.33 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0591
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No