Information card for entry 2013816

Structure parameters

• Common name: COT-dimer
• Chemical name: 6a,6b,12a,12b-tetrahydrocycloocta[3,4]cyclobuta[a]cyclooctene
• Formula: C16 H16
• Calculated formula: C16 H16
• SMILES: C12C=CC=CC=CC1C1C=CC=CC=CC21
• Title of publication: 6a,6b,12a,12b-Tetrahydrocycloocta[3,4]cyclobuta[1,2][8]annulene
• Authors of publication: Mehta, Goverdhan; Vanessa, Gagliardini; Islam, Kabirul; Kailasam Venkatesan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 1
• Pages of publication: o90 - o93
• a: 12.016 ± 0.003 Å
• b: 10.347 ± 0.002 Å
• c: 19.233 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2391.2 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 2
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No