Information card for entry 1505514

Structure parameters

• Formula: C38 H24
• Calculated formula: C38 H24
• SMILES: C123C(c4c(c5c1cccc5)cccc4)(c1c(c4c2cccc4)cccc1)c1c(c2c3cccc2)cccc1
• 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: 16.7363 ± 0.0003 Å
• b: 16.7363 ± 0.0003 Å
• c: 34.0261 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9530.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• Space group number: 110
• Hermann-Mauguin space group symbol: I 41 c d
• Hall space group symbol: I 4bw -2c
• Residual factor for all reflections: 0.0215
• Residual factor for significantly intense reflections: 0.021
• Weighted residual factors for significantly intense reflections: 0.0557
• Weighted residual factors for all reflections included in the refinement: 0.0559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No