Information card for entry 1542414

Structure parameters

• Formula: C32 H36
• Calculated formula: C32 H36
• SMILES: C12C3C4C5C(C6C4C1C1C6C5C3C1C2Cc1cc(cc(c1)C)C)Cc1cc(C)cc(c1)C
• Title of publication: Catalytic Cage Formation via Controlled Dimerization of Norbornadienes: An Entry to Functionalized HCTDs (Heptacyclo[6.6.0.0(2,6).0(3,13).0(4,11).0(5,9).0(10,14)]tetradecanes).
• Authors of publication: Lim, Hee Nam; Dong, Guangbin
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 5
• Pages of publication: 1104
• a: 15.6222 ± 0.0005 Å
• b: 8.3147 ± 0.0002 Å
• c: 19.4923 ± 0.0006 Å
• α: 90°
• β: 111.898 ± 0.004°
• γ: 90°
• Cell volume: 2349.25 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No