Information card for entry 7107685

Structure parameters

• Formula: C48 H56 Ba2 N4 O16 S2
• Calculated formula: C48 H56 Ba2 N4 O16 S2
• 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: 13.985 ± 0.002 Å
• b: 14.614 ± 0.003 Å
• c: 16.7 ± 0.003 Å
• α: 68.406 ± 0.003°
• β: 84.457 ± 0.003°
• γ: 61.789 ± 0.002°
• Cell volume: 2784.1 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0837
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1273
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No