Information card for entry 4026006

Structure parameters

• Formula: C94 H88 Cl12 O12
• Calculated formula: C94 H88 Cl12 O12
• SMILES: O=C1Oc2c(cc3cc(ccc3c2)C(C)(C)C)C(=O)Oc2c(cc3cc(ccc3c2)C(C)(C)C)C(=O)Oc2c(cc3cc(ccc3c2)C(C)(C)C)C(=O)Oc2c(cc3cc(ccc3c2)C(C)(C)C)C(=O)Oc2c(cc3cc(ccc3c2)C(C)(C)C)C(=O)Oc2c1cc1cc(ccc1c2)C(C)(C)C.C(Cl)(Cl)Cl.ClC(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Synthesis and Clathrates of Oligomeric 2-O-Naphthoide Macrocycles
• Authors of publication: Tayel A. AlHujran; Louise N. Dawe; Julie Collins; Paris E. Georghiou
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 971 - 973
• a: 16.6442 ± 0.0016 Å
• b: 16.6442 ± 0.0016 Å
• c: 27.928 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6700.3 ± 1.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1113
• Residual factor for significantly intense reflections: 0.1111
• Weighted residual factors for significantly intense reflections: 0.3909
• Weighted residual factors for all reflections included in the refinement: 0.3914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.908
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No