Information card for entry 1514199

Structure parameters

• Formula: C30 H16
• Calculated formula: C30 H16
• SMILES: c1ccc2c(c1)C#Cc1ccccc1c1ccccc1C#CC#Cc1c2cccc1
• Title of publication: [4.2](2,2')(2,2')biphenylophanetriyne: a twisted biphenylophane with a highly distorted diacetylene bridge.
• Authors of publication: Nobusue, Shunpei; Yamane, Hiroshi; Miyoshi, Hirokazu; Tobe, Yoshito
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 7
• Pages of publication: 1940 - 1943
• a: 9.6985 ± 0.0009 Å
• b: 25.546 ± 0.003 Å
• c: 17.0217 ± 0.0017 Å
• α: 90°
• β: 105.367 ± 0.0019°
• γ: 90°
• Cell volume: 4066.5 ± 0.7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1225
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1433
• Weighted residual factors for all reflections included in the refinement: 0.1787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No