Information card for entry 2238803

Structure parameters

• Chemical name: <i>catena</i>-Poly[[bis(nitrato-κ^2^<i>O</i>,<i>O</i>')barium]-bis(μ-<i>L</i>-histidine-κ^3^<i>O</i>,<i>O</i>':<i>O</i>]
• Formula: C12 H18 Ba N8 O10
• Calculated formula: C12 H18 Ba N8 O10
• SMILES: c1(c[nH]cn1)C[C@@H](C(=O)[O-])[NH3+].N(=O)(=O)[O-].[Ba+2].c1(c[nH]cn1)C[C@@H](C(=O)[O-])[NH3+].N(=O)(=O)[O-]
• Title of publication: <i>catena</i>-Poly[[bis(nitrato-κ^2^<i>O</i>,<i>O</i>')barium]-bis(μ-<small>L</small>-histidine-κ^3^<i>O</i>,<i>O</i>':<i>O</i>]
• Authors of publication: Arularasan, P.; Chakkaravarthi, G.; Mohan, R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: m597
• a: 24.9063 ± 0.0008 Å
• b: 4.7226 ± 0.0001 Å
• c: 8.318 ± 0.0003 Å
• α: 90°
• β: 105.432 ± 0.001°
• γ: 90°
• Cell volume: 943.11 ± 0.05 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0189
• Residual factor for significantly intense reflections: 0.0189
• Weighted residual factors for significantly intense reflections: 0.0484
• Weighted residual factors for all reflections included in the refinement: 0.0484
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No