Information card for entry 4506757

Structure parameters

• Formula: C33 H27 N O3 S
• Calculated formula: C33 H26.8333 N O3 S
• SMILES: S(=O)(=O)([O-])c1cc2cc3ccccc3cc2cc1.[NH3+]C(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 31.2919 ± 0.0006 Å
• b: 41.6841 ± 0.0008 Å
• c: 31.9775 ± 0.0006 Å
• α: 90°
• β: 90.757 ± 0.001°
• γ: 90°
• Cell volume: 41707 ± 1.4 ų
• Cell temperature: 123.1 K
• Ambient diffraction temperature: 296.1 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 significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.2678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No