Information card for entry 4027174

Structure parameters

• Common name: Compound 5
• Chemical name: 2,11-bis-(CC-C6H4-I-3),-3,6,7,10-tetra-OC6H13-triphenylene
• Formula: C58 H66 I2 O4
• Calculated formula: C58 H66 I2 O4
• Title of publication: Discotic Triphenylene Twins Linked through Thiophene Bridges: Controlling Nematic Behavior in an Intriguing Class of Functional Organic Materials
• Authors of publication: Liang Zhang; David L. Hughes; Andrew N. Cammidge
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 4288 - 4297
• a: 35.7085 ± 0.0018 Å
• b: 9.474 ± 0.0005 Å
• c: 32.0035 ± 0.0016 Å
• α: 90°
• β: 106.182 ± 0.004°
• γ: 90°
• Cell volume: 10397.9 ± 0.9 ų
• Cell temperature: 140 ± 1 K
• Ambient diffraction temperature: 140 ± 1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1808
• Residual factor for significantly intense reflections: 0.1477
• Weighted residual factors for significantly intense reflections: 0.2102
• Weighted residual factors for all reflections included in the refinement: 0.2219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.348
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No