Information card for entry 4503230

Structure parameters

• Formula: C27 H31 Ba N O12
• Calculated formula: C27 H24 Ba N O12
• Title of publication: Variation of Structures of Coordination Polymers of Ca(II), Sr(II), and Ba(II) with a Tripodal Ligand: Synthesis, Structural, and Gas Adsorption Studies
• Authors of publication: Neogi, Subhadip; Navarro, Jorge A. R.; Bharadwaj, Parimal K.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 5
• Pages of publication: 1554
• a: 10.053 ± 0.005 Å
• b: 11.411 ± 0.004 Å
• c: 13.223 ± 0.005 Å
• α: 67.482 ± 0.003°
• β: 80.635 ± 0.005°
• γ: 86.437 ± 0.005°
• Cell volume: 1382.6 ± 1 ų
• Cell temperature: 293 ± 1 K
• Ambient diffraction temperature: 293 ± 1 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: 0.1426
• Residual factor for significantly intense reflections: 0.093
• Weighted residual factors for significantly intense reflections: 0.1743
• Weighted residual factors for all reflections included in the refinement: 0.2187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.321
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No