Information card for entry 4131792

Structure parameters

• Formula: C80 H70 Cl4 O4 Se3
• Calculated formula: C80 H70 Cl4 O4 Se3
• SMILES: [se]1c(c2c3c(c4c(c2c1C)cc1c(cccc1)c4)cc1c2c(c(OC)c(OC)c1c3)cc1c(c3c(cc4c(c5c(cc6c(c7c(cc8c(c7)cccc8)c7c([se]c(c67)CCC)C)c5)c(OC)c4OC)c3)c3c1c([se]c3CCC)CCC)c2)CCC.ClCCl.ClCCl
• Title of publication: Expanded Helicenes: A General Synthetic Strategy and Remarkable Supramolecular and Solid-State Behavior.
• Authors of publication: Kiel, Gavin R.; Patel, Sajan C.; Smith, Patrick W.; Levine, Daniel S.; Tilley, T. Don
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 51
• Pages of publication: 18456 - 18459
• a: 12.9527 ± 0.0007 Å
• b: 16.0679 ± 0.0008 Å
• c: 16.7417 ± 0.0009 Å
• α: 70.269 ± 0.003°
• β: 77.377 ± 0.003°
• γ: 86.182 ± 0.003°
• Cell volume: 3200.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1165
• Residual factor for significantly intense reflections: 0.0832
• Weighted residual factors for significantly intense reflections: 0.2348
• Weighted residual factors for all reflections included in the refinement: 0.2566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.7749 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No