Information card for entry 1561719

Structure parameters

• Formula: C17 H15 Ba N O7 S
• Calculated formula: C17 H15 Ba N O7 S
• Title of publication: Crystal growth, differential gas adsorption, high thermal stability, and reversible coordination of two new barium-organic frameworks, Ba(SBA)(DMF)4 and Ba2(BTEC)(H2O)
• Authors of publication: Halake, Shobha; Ok, Kang Min
• Journal of publication: Journal of Solid State Chemistry
• Year of publication: 2015
• Journal volume: 231
• Pages of publication: 132 - 137
• a: 14.0652 ± 0.0004 Å
• b: 5.8601 ± 0.0002 Å
• c: 21.268 ± 0.0006 Å
• α: 90°
• β: 95.213 ± 0.002°
• γ: 90°
• Cell volume: 1745.73 ± 0.09 ų
• Cell temperature: 173 ± 0.2 K
• Ambient diffraction temperature: 173 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1378
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1565
• Goodness-of-fit parameter for all reflections included in the refinement: 0.822
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No