Information card for entry 1555241

Structure parameters

• Formula: C76 H48 O4
• Calculated formula: C76 H48 O4
• SMILES: c1(c2c(ccc1)c1c3c(ccc1)c1c4c(ccc1)c1c5c(ccc1)c1c6c(ccc1)c1c(c(OC)ccc1)c1c(c7c6c(c6c5c(c5c4c(c4c3c(c3c2c(ccc3)OC)ccc4)ccc5)ccc6)ccc7)cccc1OC)OC
• Title of publication: Synthesis and Chiroptical Properties of Double-Helical (M)- and (P)-o-Oligophenylenes.
• Authors of publication: Chen, Jing-Xing; Han, Jian-Wei; Wong, Henry N. C.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 17
• Pages of publication: 4296 - 4299
• a: 9.5716 ± 0.0005 Å
• b: 40.233 ± 0.002 Å
• c: 14.5609 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5607.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No