Information card for entry 7212993

Structure parameters

• Common name: dihydropyrene 9b
• Chemical name: 2,7-di-tert-butyl-10b-methyl-10c-trimethylsilylmethyl-trans-10b, 10c-dihydropyrene
• Formula: C29 H40 Si
• Calculated formula: C29 H40 Si
• SMILES: C1=C(C=C2C=CC3=CC(=CC4=CC=C1[C@]2([C@@]34C)C[Si](C)(C)C)C(C)(C)C)C(C)(C)C.C1=C(C=C2C=CC3=CC(=CC4=CC=C1[C@@]2([C@]34C)C[Si](C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Novel, strained 10b,10c-dihydropyrenes bearing bulky TMSCH2 groups at the internal positions
• Authors of publication: Sawada, Tsuyoshi; Wakabayashi, Masaki; Takeo, Hiromi; Miyazawa, Akira; Tashiro, Masashi; Thiemann, Thies; Mataka, Shuntaro
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 1999
• Journal issue: 4
• Pages of publication: 403
• a: 20.586 ± 0.018 Å
• b: 13.153 ± 0.006 Å
• c: 19.186 ± 0.008 Å
• α: 90°
• β: 93.23 ± 0.05°
• γ: 90°
• Cell volume: 5187 ± 6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.3566
• Residual factor for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections: 0.3669
• Weighted residual factors for significantly intense reflections: 0.2042
• Goodness-of-fit parameter for all reflections: 1.002
• Goodness-of-fit parameter for significantly intense reflections: 1.271
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No