Information card for entry 4022981

Structure parameters

• Formula: C26 H16 N2
• Calculated formula: C26 H16 N2
• SMILES: c12c(cccc1)C1c3c(cccc3)C2c2c1cc1nc3c(nc1c2)cccc3
• Title of publication: Synthesis and Structural Investigation of New Triptycene-Based Ligands: En Route to Shape-Persistent Dendrimers and Macrocycles with Large Free Volume
• Authors of publication: Jonathan H. Chong; Mark J. MacLachlan
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 8683 - 8690
• a: 7.9981 ± 0.0018 Å
• b: 8.416 ± 0.002 Å
• c: 15.052 ± 0.003 Å
• α: 74.06 ± 0.014°
• β: 85.804 ± 0.014°
• γ: 64.404 ± 0.01°
• Cell volume: 877.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1113
• Residual factor for significantly intense reflections: 0.0777
• Weighted residual factors for significantly intense reflections: 0.2223
• Weighted residual factors for all reflections included in the refinement: 0.2468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No