Information card for entry 7115432

Structure parameters

• Formula: C53 H36 N2
• Calculated formula: C53 H36 N2
• SMILES: n1(c(nc2c1c1c(c3c2cccc3)cccc1)c1ccc(cc1)c1ccc(cc1)C(=C(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Reversible mechanochromism and enhanced AIE in tetraphenylethene substituted phenanthroimidazoles
• Authors of publication: Rajneesh Misra; Thaksen Jadhav; Bhausaheb Dhokale; Shaikh M. Mobin
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 9076
• a: 9.4281 ± 0.0009 Å
• b: 12.024 ± 0.0011 Å
• c: 21.1941 ± 0.0014 Å
• α: 75.876 ± 0.007°
• β: 86.942 ± 0.007°
• γ: 74.587 ± 0.008°
• Cell volume: 2246 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1769
• Residual factor for significantly intense reflections: 0.1049
• Weighted residual factors for significantly intense reflections: 0.3342
• Weighted residual factors for all reflections included in the refinement: 0.3809
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Duplicate of: 7115430
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No