Information card for entry 2004418

Structure parameters

• Chemical name: 1,4-Didecyloxybenzene
• Formula: C26 H46 O2
• Calculated formula: C26 H46 O2
• SMILES: CCCCCCCCCCOc1ccc(cc1)OCCCCCCCCCC
• Title of publication: Attractive Edge‒Face Arene‒Arene Interactions in Combination with Close Packing of Alkoxy Chains for 1,4-Didecyloxybenzene
• Authors of publication: Kooijman, H.; Spek, A. L.; Keegstra, E. M. D.; Zwikker, J. W.; Jenneskens, L. W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 1
• Pages of publication: 85 - 87
• a: 34.138 ± 0.013 Å
• b: 7.3857 ± 0.0011 Å
• c: 6.072 ± 0.007 Å
• α: 90°
• β: 123.04 ± 0.03°
• γ: 90°
• Cell volume: 1283.4 ± 1.6 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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 significantly intense reflections: 0.0681
• Weighted residual factors for all reflections: 0.136
• Weighted residual factors for significantly intense reflections: 0.136
• Goodness-of-fit parameter for all reflections: 1.823
• Goodness-of-fit parameter for significantly intense reflections: 1.823
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No