Information card for entry 8104929

Structure parameters

• Formula: C14 H24 Ba N12 O15
• Calculated formula: C14 H24 Ba N12 O15
• Title of publication: Crystal structure of catena-poly[triqua-bis(μ 2-4-carboxy-2-(1H-tetrazol-1-yl)-1H-imidazole-5-carboxylato-k3 N,O:O′)barium(II)] tetrahydrate, C14H14BaN12O15
• Authors of publication: Xie, Wei; Li, Rui; Wang, Chuan-Qi
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2021
• Journal volume: 236
• Journal issue: 1
• Pages of publication: 227 - 229
• a: 21.787 ± 0.004 Å
• b: 6.7594 ± 0.0011 Å
• c: 18.143 ± 0.003 Å
• α: 90°
• β: 102.456 ± 0.002°
• γ: 90°
• Cell volume: 2609 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0222
• Residual factor for significantly intense reflections: 0.0209
• Weighted residual factors for significantly intense reflections: 0.0559
• Weighted residual factors for all reflections included in the refinement: 0.0567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No