Information card for entry 7131646

Structure parameters

• Formula: C78 H78
• Calculated formula: C78 H78
• SMILES: c1cc2c(c3c1ccc1c3c3c4c(C1)c(ccc4ccc3C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1c(cc2)Cc2c3c1c(ccc3ccc2c1cc(cc(c1)C(C)(C)C)C(C)(C)C)C.c1ccccc1.c1ccccc1
• Title of publication: Dimethylnonacethrene - <i>en route</i> to a magnetic switch.
• Authors of publication: Čavlović, Daniel; Blacque, Olivier; Krummenacher, Ivo; Braunschweig, Holger; Ravat, Prince; Juríček, Michal
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 50
• Pages of publication: 7743 - 7746
• a: 18.35075 ± 0.00014 Å
• b: 9.98785 ± 0.00008 Å
• c: 16.08593 ± 0.00013 Å
• α: 90°
• β: 91.0918 ± 0.0007°
• γ: 90°
• Cell volume: 2947.77 ± 0.04 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 2
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0908
• Residual factor for significantly intense reflections: 0.0865
• Weighted residual factors for significantly intense reflections: 0.215
• Weighted residual factors for all reflections included in the refinement: 0.2284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No