Information card for entry 1507457

Structure parameters

• Chemical name: angular [4]phenylene
• Formula: C24 H12
• Calculated formula: C24 H12
• SMILES: c1cccc2c1c1c2ccc2c1c1c2ccc2c1c1c2cccc1
• Title of publication: Cobalt-Mediated Synthesis of Angular [4]Phenylene: Structural Characterization of a Metallacyclopentadiene(Alkyne) Intermediate and Its Thermal and Photochemical Conversion
• Authors of publication: Dosa, Peter I.; Whitener, Glenn D.; Vollhardt, K. Peter C.; Bond, Andrew D.; Teat, Simon J.
• Journal of publication: Organic Letters
• Year of publication: 2002
• Journal volume: 4
• Journal issue: 12
• Pages of publication: 2075
• a: 15.468 ± 0.003 Å
• b: 3.8318 ± 0.0007 Å
• c: 25.454 ± 0.005 Å
• α: 90°
• β: 101.002 ± 0.004°
• γ: 90°
• Cell volume: 1480.9 ± 0.5 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 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: 0.0893
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1426
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.688 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No