Information card for entry 7218702

Structure parameters

• Formula: C36 H24 O2
• Calculated formula: C36 H24 O2
• SMILES: O1c2ccccc2c2ccccc2c2c1cccc2.O1c2c(c3c(c4ccccc14)cccc3)cccc2
• Title of publication: First Synthesis of Naphthalene Annulated Oxepins
• Authors of publication: Koenig, Burkhard; Dobelmann, Lars; Parham, Amir; Buchholz, Herwig; Buesing, Arne
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 14.442 ± 0.002 Å
• b: 10.2549 ± 0.0016 Å
• c: 17.944 ± 0.003 Å
• α: 90°
• β: 112.5 ± 0.002°
• γ: 90°
• Cell volume: 2455.2 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0633
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No