Information card for entry 4036251

Structure parameters

• Formula: C42.85 H41.7 N6 O5
• Calculated formula: C42.85 H41.7 N6 O5
• SMILES: [nH]1cnc2c1cc1c(c2)[C@@H]2c3cc4[nH]cnc4cc3[C@H]1c1c2cc2c(c1)nc(c(n2)c1ccc(cc1)OC)c1ccc(cc1)OC.CCOCC.OC.O
• Title of publication: Soluble Tetraaminotriptycene Precursors.
• Authors of publication: White, Nicholas G.; MacLachlan, Mark J.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 16
• Pages of publication: 8390 - 8397
• a: 14.439 ± 0.006 Å
• b: 16.616 ± 0.006 Å
• c: 15.497 ± 0.006 Å
• α: 90°
• β: 97.859 ± 0.009°
• γ: 90°
• Cell volume: 3683 ± 2 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1001
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections: 0.1917
• Weighted residual factors for significantly intense reflections: 0.1689
• Weighted residual factors for all reflections included in the refinement: 0.1917
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9585
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No