Information card for entry 4026482

Structure parameters

• Formula: C23 H15 N7 O13
• Calculated formula: C23 H15 N7 O13
• SMILES: c1c(c(cc2c1C1c3cc(c(cc3C2c2cc(c(cc12)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O.O=CN(C)C
• Title of publication: Two-Step Synthesis of Hexaammonium Triptycene: An Air-Stable Building Block for Condensation Reactions to Extended Triptycene Derivatives
• Authors of publication: Michael Mastalerz; Stefanie Sieste; Mila Cenić; Iris M. Oppel
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 6389 - 6393
• a: 9.7248 ± 0.0003 Å
• b: 10.2761 ± 0.0003 Å
• c: 13.0872 ± 0.0003 Å
• α: 92.22 ± 0.002°
• β: 109.872 ± 0.003°
• γ: 97 ± 0.003°
• Cell volume: 1216.29 ± 0.06 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No