Information card for entry 7105076

Structure parameters

• Common name: Compound 23
• Formula: C56 H67.4 N2 O4.7
• Calculated formula: C56 H66 N2 O4.7
• Title of publication: Probing the structural factors influencing columnar mesophase formation and stability in triphenylene discotics
• Authors of publication: Andrew N. Cammidge; Céline Chausson; Hemant Gopee; Juanjuan Li; David L. Hughes
• Journal of publication: Chem. Commun.
• Year of publication: 2009
• Pages of publication: 7375 - 7377
• a: 11.215 ± 0.001 Å
• b: 12.998 ± 0.002 Å
• c: 17.424 ± 0.004 Å
• α: 77.29 ± 0.03°
• β: 80.52 ± 0.01°
• γ: 80.53 ± 0.01°
• Cell volume: 2422 ± 0.7 ų
• Cell temperature: 140 ± 1 K
• Ambient diffraction temperature: 140 ± 1 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: 0.0824
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1537
• Weighted residual factors for all reflections included in the refinement: 0.165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No