Information card for entry 4127216

Structure parameters

• Common name: compound 1
• Chemical name: hexa-pery-hexabenzo[7]helicene peryleno[1',2',3':10,10a,1]phenanthro[9,8a,8-ab]perylene
• Formula: C48 H24
• Calculated formula: C48 H24
• SMILES: c1ccc2cccc3c4cccc5c6cccc7c8cccc9c%10cccc%11c%12cccc%13cccc(c(c(c(c(c1c23)c45)c67)c89)c%10%11)c%12%13
• Title of publication: Hexa-peri-hexabenzo[7]helicene: Homogeneously π-Extended Helicene as a Primary Substructure of Helically Twisted Chiral Graphenes
• Authors of publication: Nakakuki, Yusuke; Hirose, Takashi; Sotome, Hikaru; Miyasaka, Hiroshi; Matsuda, Kenji
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• a: 8.8337 ± 0.0007 Å
• b: 10.0588 ± 0.0008 Å
• c: 16.3246 ± 0.0015 Å
• α: 91.209 ± 0.002°
• β: 95.437 ± 0.002°
• γ: 95.278 ± 0.002°
• Cell volume: 1437.2 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1547
• Residual factor for significantly intense reflections: 0.0839
• Weighted residual factors for significantly intense reflections: 0.1684
• Weighted residual factors for all reflections included in the refinement: 0.199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No