Information card for entry 1505517

Structure parameters

• Formula: C44.85 H37.7 Cl1.7 O6
• Calculated formula: C44.852 H37.704 Cl1.704 O6
• SMILES: O(c1ccc2c(C34C(c5c2ccc(OC)c5)(c2c(c5c3cc(OC)cc5)ccc(OC)c2)c2c(c3c4cc(OC)cc3)ccc(OC)c2)c1)C.ClCCl
• Title of publication: Hexabenzo[4.4.4]propellane: a helical molecular platform for the construction of electroactive materials.
• Authors of publication: Debroy, Paromita; Lindeman, Sergey V.; Rathore, Rajendra
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 21
• Pages of publication: 4091 - 4094
• a: 12.0923 ± 0.0003 Å
• b: 12.6176 ± 0.0003 Å
• c: 13.3467 ± 0.0003 Å
• α: 85.524 ± 0.001°
• β: 73.727 ± 0.001°
• γ: 67.982 ± 0.001°
• Cell volume: 1811.39 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No