Information card for entry 7212666

Structure parameters

• Common name: 25, 26. 27. 28-tetratetrdecoxycalix(4)arene
• Formula: C84 H136 O4
• Calculated formula: C84 H136 O4
• SMILES: O(c1c2Cc3c(OCCCCCCCCCCCCCC)c(Cc4c(OCCCCCCCCCCCCCC)c(Cc5c(OCCCCCCCCCCCCCC)c(Cc1ccc2)ccc5)ccc4)ccc3)CCCCCCCCCCCCCC
• Title of publication: Mapping out the diversity of interplay of O-alkylated calix[4]arenes
• Authors of publication: Martin, Adam D.; Sobolev, Alexandre N.; Raston, Colin L.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 2666
• a: 9.844 ± 0.0002 Å
• b: 19.4582 ± 0.0005 Å
• c: 39.7503 ± 0.0009 Å
• α: 78.821 ± 0.002°
• β: 88.8704 ± 0.0019°
• γ: 88.114 ± 0.002°
• Cell volume: 7464.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.107
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1619
• Weighted residual factors for all reflections included in the refinement: 0.1881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No