Information card for entry 4107828

Structure parameters

• Common name: 4_in_paper
• Chemical name: [6.8]~3~cyclacene
• Formula: C30 H18
• Calculated formula: C30 H18
• SMILES: c12cc3c4cc1C=Cc1c(cc5C=Cc6cc(C=C3)c(C=C4)cc6C=Cc5c1)C=C2
• Title of publication: Synthesis of [6.8]3Cyclacene: Conjugated Belt and Model for an Unusual Type of Carbon Nanotube
• Authors of publication: Birgit Esser; Frank Rominger; Rolf Gleiter
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 6716 - 6717
• a: 15.3781 ± 0.0006 Å
• b: 6.8444 ± 0.0003 Å
• c: 18.2608 ± 0.0007 Å
• α: 90°
• β: 90.665 ± 0.001°
• γ: 90°
• Cell volume: 1921.89 ± 0.13 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0824
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No