Information card for entry 4506755

Structure parameters

• Formula: C79 H66 N2 O6 S2
• Calculated formula: C79 H66 N2 O6 S2
• SMILES: S(=O)(=O)([O-])c1ccc2ccc3cccc4ccc1c2c34.S(=O)(=O)([O-])c1ccc2ccc3cccc4ccc1c2c34.[NH3+]C(c1ccccc1)(c1ccccc1)c1ccccc1.[NH3+]C(c1ccccc1)(c1ccccc1)c1ccccc1.c1(cc(cc(c1)C)C)C
• Title of publication: Diamondoid Porous Organic Salts toward Applicable Strategy for Construction of Versatile Porous Structures
• Authors of publication: Yamamoto, Atsushi; Uehara, Shinji; Hamada, Tomoya; Miyata, Mikiji; Hisaki, Ichiro; Tohnai, Norimitsu
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 9
• Pages of publication: 4600
• a: 27.0647 ± 0.0006 Å
• b: 27.0647 ± 0.0006 Å
• c: 35.4072 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 25935.7 ± 1 ų
• Cell temperature: 296.1 K
• Ambient diffraction temperature: 296.1 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.3598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No