Information card for entry 7219547

Structure parameters

• Common name: none
• Formula: C14 H13.33333 Ba Li2 N5.33333 O9.33333
• Calculated formula: C14 H13.3333 Ba Li2 N5.33333 O9.33333
• SMILES: C(=O)(c1cc(C(=O)[O-])n[nH]1)[O-].[Ba+2].[Li+].N(C=O)(C)C.C(=O)(c1cc(C(=O)[O-])n[nH]1)[O-].[Li+].N(C=O)(C)C
• Title of publication: Assembly of noncentrosymmetric coordination polymers by the integration of acentric Ba(ii)/Sr(ii) and Li(i) coordination polyhedra
• Authors of publication: Song, Ying; Lin, Chen-Sheng; Zhang, Ming-Jian; Wei, Qi; Feng, Mei-Ling; Huang, Xiao-Ying
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 18
• Pages of publication: 3418
• a: 10.8783 ± 0.0003 Å
• b: 28.3945 ± 0.0007 Å
• c: 9.2141 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2846.09 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0585
• Weighted residual factors for all reflections included in the refinement: 0.0622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No