Information card for entry 2012240

Structure parameters

• Common name: (BPDS)(β-Alanine)2
• Chemical name: Bis(β-alaninium) 4,4'-biphenyldisulfonate
• Formula: C18 H24 N2 O10 S2
• Calculated formula: C18 H24 N2 O10 S2
• SMILES: c1(ccc(S(=O)(=O)[O-])cc1)c1ccc(cc1)S(=O)(=O)[O-].O=C(CC[NH3+])O.C(CC(=O)O)[NH3+]
• Title of publication: Bis(β-alaninium) biphenyl-4,4'-disulfonate
• Authors of publication: Liao, Cheng-Zhu; Feng, Xiao-Long; Yao, Jun-Hua; Cai, Jiwen
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 10
• Pages of publication: 1215 - 1216
• a: 5.4565 ± 0.0005 Å
• b: 7.3922 ± 0.0007 Å
• c: 13.4798 ± 0.0012 Å
• α: 99.197 ± 0.002°
• β: 90.039 ± 0.002°
• γ: 101.465 ± 0.002°
• Cell volume: 525.72 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.039
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes