Information card for entry 7131717

Structure parameters

• Formula: C42 H26
• Calculated formula: C42 H26
• SMILES: C1(=C2c3c(cccc3)C=Cc3c2cccc3)c2c(C(c3c1cccc3)=C1c3c(c4c1cccc4)cccc3)cccc2
• Title of publication: Synthesis and structural evaluation of closed-shell folded and open-shell twisted hexabenzo[5.6.7]quinarene.
• Authors of publication: Nishiuchi, Tomohiko; Uchida, Kazuyuki; Kubo, Takashi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 48
• Pages of publication: 7379 - 7382
• a: 26.2349 ± 0.0011 Å
• b: 10.4272 ± 0.0003 Å
• c: 24.3603 ± 0.001 Å
• α: 90°
• β: 123.766 ± 0.006°
• γ: 90°
• Cell volume: 5539.8 ± 0.5 ų
• Cell temperature: 120.15 K
• Ambient diffraction temperature: 120.15 K
• Number of distinct elements: 2
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0711
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No