Information card for entry 4022979

Structure parameters

• Formula: C26 H14 N6
• Calculated formula: C26 H14 N6
• SMILES: n1c2c(ncc1)cc1C3c4cc5nccnc5cc4C(c4c3cc3nccnc3c4)c1c2
• 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: 12.0429 ± 0.001 Å
• b: 12.7446 ± 0.0012 Å
• c: 12.579 ± 0.001 Å
• α: 90°
• β: 96.992 ± 0.004°
• γ: 90°
• Cell volume: 1916.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.076
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No