Information card for entry 7204569

Structure parameters

• Formula: C15 H17.5 N0.5 O4
• Calculated formula: C30 H35 N O8
• SMILES: c1(c(c(cc2c3cc(c(cc3c3cc(c(cc3c12)OCC)OCC)OCC)OCC)OCC)OCC)N(=O)=O
• Title of publication: Helical geometry and liquid crystalline properties of 2,3,6,7,10,11-hexaalkoxy-1-nitrotriphenylenesElectronic supplementary information (ESI) available: calculation of dipolar interactions, details of syntheses and analytical data, DSC data, and full details of the single-crystal structure factors plus projections along the crystallographic axes. See http://www.rsc.org/suppdata/jm/b2/b211133k/
• Authors of publication: Bushby, Richard J.; Boden, Neville; Kilner, Colin A.; Lozman, Owen R.; Lu, Zhibao; Liu, Quanying; Thornton-Pett, Mark A.
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2003
• Journal volume: 13
• Journal issue: 3
• Pages of publication: 470
• a: 9.4054 ± 0.0002 Å
• b: 10.8386 ± 0.0002 Å
• c: 14.5913 ± 0.0004 Å
• α: 70.143 ± 0.001°
• β: 73.789 ± 0.001°
• γ: 89.673 ± 0.001°
• Cell volume: 1336.84 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.061
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No