Information card for entry 4505443

Structure parameters

• Common name: 246hexOMT
• Chemical name: 1,4-bis(2,4,6-trimethoxyphenylethenyl)-2,5-dihexoxybenzene
• Formula: C40 H54 O8
• Calculated formula: C40 H54 O8
• SMILES: c1(OCCCCCC)c(cc(c(c1)/C=C/c1c(cc(cc1OC)OC)OC)OCCCCCC)/C=C/c1c(cc(cc1OC)OC)OC
• Title of publication: The Influence of the Side Chain Length on −OCH3−π Interactions Determining the Crystal Packing of Four Substituted 1,4-Bis(α-styryl)benzenes
• Authors of publication: Vande Velde, Christophe M. L.; Chen, Li-Juan; Baeke, Jan K.; Moens, Maarten; Dieltiens, Pieter; Geise, Herman J.; Zeller, Matthias; Hunter, Allen D.; Blockhuys, Frank
• Journal of publication: Crystal Growth & Design
• Year of publication: 2004
• Journal volume: 4
• Journal issue: 4
• Pages of publication: 823
• a: 8.174 ± 0.002 Å
• b: 15.302 ± 0.004 Å
• c: 16.32 ± 0.004 Å
• α: 90°
• β: 115.947 ± 0.018°
• γ: 90°
• Cell volume: 1835.5 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.2274
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.158
• Weighted residual factors for all reflections included in the refinement: 0.2057
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No