Information card for entry 5000397

Structure parameters

• Chemical name: 4,6-Di(t-butyl)-1,2,3-triphenylfluoranthene
• Formula: C43 H40 Cl2
• Calculated formula: C42 H38
• SMILES: c1(c(c(c2c(cc(c3c4ccccc4c1c23)C(C)(C)C)C(C)(C)C)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Synthesis of an Extremely Crowded Naphthalene via a Stable Norbornadienone
• Authors of publication: Jiajia Zhang; Douglas M. Ho; Robert A. Pascal
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 10919 - 10926
• a: 13.3467 ± 0.0009 Å
• b: 9.3553 ± 0.0005 Å
• c: 27.408 ± 0.002 Å
• α: 90°
• β: 102.452 ± 0.002°
• γ: 90°
• Cell volume: 3341.7 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1065
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for all reflections: 0.1543
• Weighted residual factors for significantly intense reflections: 0.1372
• Goodness-of-fit parameter for all reflections: 0.969
• Goodness-of-fit parameter for significantly intense reflections: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No