Information card for entry 4021735

Structure parameters

• Formula: C68 H96 O16
• Calculated formula: C68 H96 O16
• SMILES: c1(c2cc(cc1COCc1c(OCCCCCC)c(cc(c1)C(=O)OCC)COCc1c(c(cc(c1)C(=O)OCC)COCc1c(OCCCCCC)c(COC2)cc(c1)C(=O)OCC)OCCCCCC)C(=O)OCC)OCCCCCC
• Title of publication: Liquid Crystal and Crystal Structure of Octahomotetraoxacalix[4]arenes
• Authors of publication: Shigeo Kohmoto; Yasunobu Someya; Hyuma Masu; Kentaro Yamaguchi; Keiki Kishikawa
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 4509 - 4515
• a: 9.7628 ± 0.0009 Å
• b: 12.5244 ± 0.0011 Å
• c: 13.9344 ± 0.0012 Å
• α: 102.227 ± 0.002°
• β: 94.988 ± 0.002°
• γ: 99.295 ± 0.002°
• Cell volume: 1630.3 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1149
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for significantly intense reflections: 0.1973
• Weighted residual factors for all reflections included in the refinement: 0.2268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No