Information card for entry 4022978

Structure parameters

• Formula: C22 H14 N2
• Calculated formula: C22 H14 N2
• SMILES: n1c2cc3C4c5ccccc5C(c5c4cccc5)c3cc2ncc1
• 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: 8.0472 ± 0.0002 Å
• b: 8.8718 ± 0.0001 Å
• c: 12.4711 ± 0.0008 Å
• α: 74.642 ± 0.011°
• β: 77.243 ± 0.011°
• γ: 61.931 ± 0.008°
• Cell volume: 752.72 ± 0.05 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: 0.058
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No