Information card for entry 4506685

Structure parameters

• Formula: C26 H49 N5 O6
• Calculated formula: C26 H49 N5 O6
• SMILES: c1(ccc(cc1)C#N)C(=O)[O-].C(=[NH2+])(N)N.C(=O)(O)[O-].[N+](CCCC)(CCCC)(CCCC)CCCC.O
• Title of publication: Anionic Host Layers Constructed with Guanidinium‒Hydrogen Carbonate Dimer 2:1 Rosette-Ribbons and Bridging Carboxylate Connectors
• Authors of publication: Han, Jie; Yau, Chung-Wah; Chan, Chin Wing; Mak, Thomas C. W.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 9
• Pages of publication: 4457
• a: 29.0855 ± 0.001 Å
• b: 16.3428 ± 0.0007 Å
• c: 13.5836 ± 0.0006 Å
• α: 90°
• β: 97.575 ± 0.002°
• γ: 90°
• Cell volume: 6400.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1067
• Residual factor for significantly intense reflections: 0.0717
• Weighted residual factors for significantly intense reflections: 0.2372
• Weighted residual factors for all reflections included in the refinement: 0.2668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No