Information card for entry 1507071

Structure parameters

• Formula: C60 H88 O12
• Calculated formula: C60 H83.5 O12
• SMILES: Oc1c2C(c3c(O)c(c(O)c(C(c4c(O)c(c(O)c(C(c5c(O)c(c(O)c(C(c(c(O)c1COCC)c2)CCCCC)c5)COCC)CCCCC)c4)COCC)CCCCC)c3)COCC)CCCCC
• Title of publication: Alkoxy-, acyloxy-, and bromomethylation of resorcinarenes.
• Authors of publication: Nummelin, Sami; Falabu, Deszö; Shivanyuk, Alexander; Rissanen, Kari
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 17
• Pages of publication: 2869 - 2872
• a: 16.3988 ± 0.0004 Å
• b: 17.0717 ± 0.0004 Å
• c: 22.1524 ± 0.0005 Å
• α: 97.988 ± 0.001°
• β: 109.672 ± 0.001°
• γ: 96.773 ± 0.001°
• Cell volume: 5692.1 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1935
• Residual factor for significantly intense reflections: 0.0918
• Weighted residual factors for significantly intense reflections: 0.178
• Weighted residual factors for all reflections included in the refinement: 0.2202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No