Information card for entry 7219545

Structure parameters

• Common name: none
• Formula: C16 H18 Ba Li2 N6 O10
• Calculated formula: C16 H18 Ba Li2 N6 O10
• SMILES: C(c1cc(C(=O)[O-])[nH]n1)(=O)[O-].[Ba+2].[Li+].C(=O)N(C)C.C(=O)(c1cc(C(=O)[O-])[nH]n1)[O-].[Li+].C(=O)N(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: 15.0933 ± 0.0002 Å
• b: 15.0933 ± 0.0002 Å
• c: 10.0587 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2291.45 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.047
• Weighted residual factors for all reflections included in the refinement: 0.0542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No