Information card for entry 1516015

Structure parameters

• Formula: C68 H72 N2 O4
• Calculated formula: C68 H72 N2 O4
• SMILES: c1c(cc2c(c3c(cc2)cc(cn3)C#Cc2ccc(cc2)C#Cc2ccc(c(c2)OCCCCCC)OCCCCCC)n1)C#Cc1ccc(cc1)C#Cc1ccc(c(c1)OCCCCCC)OCCCCCC
• Title of publication: Rigid tetracatenar liquid crystals derived from 1,10-phenanthroline
• Authors of publication: Cardinaels, Thomas; Ramaekers, Jan; Nockemann, Peter; Driesen, Kris; Van Hecke, Kristof; Van Meervelt, Luc; Wang, Guojie; De Feyter, Steven; Iglesias, Eva Fernandez; Guillon, Daniel; Donnio, Bertrand; Binnemans, Koen; Bruce, Duncan W.
• Journal of publication: Soft Matter
• Year of publication: 2008
• Journal volume: 4
• Journal issue: 11
• Pages of publication: 2172
• a: 10.3183 ± 0.0004 Å
• b: 17.5597 ± 0.0006 Å
• c: 17.9247 ± 0.0006 Å
• α: 118.281 ± 0.002°
• β: 100.373 ± 0.002°
• γ: 94.895 ± 0.002°
• Cell volume: 2758.18 ± 0.18 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: 0.1845
• Residual factor for significantly intense reflections: 0.0796
• Weighted residual factors for significantly intense reflections: 0.1744
• Weighted residual factors for all reflections included in the refinement: 0.2328
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No