Information card for entry 4505046

Structure parameters

• Formula: C54 H88 B2 N4 O16
• Calculated formula: C54 H88 B2 N4 O16
• SMILES: B(c1ccc(B(O)O)cc1)(O)O.C(=O)(c1cc(cc(c1)C(=O)O)N(=O)=O)[O-].[N+](CCCC)(CCCC)(CCCC)CCCC.C(=O)(c1cc(cc(c1)C(=O)O)N(=O)=O)[O-].[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Theoretical and Experimental Evaluation of Homo- and Heterodimeric Hydrogen-Bonded Motifs Containing Boronic Acids, Carboxylic Acids, and Carboxylate Anions: Application for the Generation of Highly Stable Hydrogen-Bonded Supramolecular Systems
• Authors of publication: Rodríguez-Cuamatzi, Patricia; Arillo-Flores, Oscar I.; Bernal-Uruchurtu, Margarita I.; Höpfl, Herbert
• Journal of publication: Crystal Growth & Design
• Year of publication: 2005
• Journal volume: 5
• Journal issue: 1
• Pages of publication: 167
• a: 9.6337 ± 0.0012 Å
• b: 15.2001 ± 0.0019 Å
• c: 19.6 ± 0.002 Å
• α: 90°
• β: 97.71 ± 0.002°
• γ: 90°
• Cell volume: 2844.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0682
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.237
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No