Information card for entry 4115265

Structure parameters

• Common name: Bis(tBu)dihydrodimethylpyrene
• Formula: C26 H32
• Calculated formula: C26 H32
• SMILES: [C@]12(C)[C@@]3(C4=CC(=CC3=CC=C1C=C(C=C2C=C4)C(C)(C)C)C(C)(C)C)C
• Title of publication: A Theoretical and Experimental Scale of Aromaticity. The First Nucleus-Independent Chemical Shifts (NICS) Study of the Dimethyldihydropyrene Nucleus
• Authors of publication: Richard Vaughan Williams; John R. Armantrout; Brendan Twamley; Reginald H. Mitchell; Timothy R. Ward; Subhajit Bandyopadhyay
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 13495 - 13505
• a: 14.3791 ± 0.0011 Å
• b: 11.7604 ± 0.0009 Å
• c: 11.723 ± 0.0009 Å
• α: 90°
• β: 91.02 ± 0.02°
• γ: 90°
• Cell volume: 1982.1 ± 0.3 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 2
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No