Information card for entry 4025021

Structure parameters

• Common name: 2,4-bis(mesityl)m-xylene
• Chemical name: 2,4-bis(mesityl)m-xylene
• Formula: C26 H30
• Calculated formula: C26 H30
• SMILES: c1(c2c(cc(cc2C)C)C)cc(c2c(cc(cc2C)C)C)c(cc1C)C
• Title of publication: Abundant Lattice Inclusion Phenomenon with Sterically Hindered and Inherently Shape-Selective Tetraarylpyrenes
• Authors of publication: Jarugu Narasimha Moorthy; Palani Natarajan; Paloth Venugopalan
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 8566 - 8577
• a: 7.2689 ± 0.0008 Å
• b: 24.51 ± 0.003 Å
• c: 11.8999 ± 0.0013 Å
• α: 90°
• β: 103.818 ± 0.002°
• γ: 90°
• Cell volume: 2058.7 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0795
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No