Information card for entry 7115433

Structure parameters

• Formula: C54 H35 N3
• Calculated formula: C54 H35 N3
• SMILES: n1(c2c3ccccc3c3ccccc3c2nc1c1ccc(cc1)c1ccc(cc1)C(=C(c1ccccc1)c1ccccc1)c1ccccc1)c1ccc(C#N)cc1
• 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: 9.0367 ± 0.0004 Å
• b: 11.565 ± 0.0008 Å
• c: 38.221 ± 0.002 Å
• α: 90°
• β: 94.875 ± 0.004°
• γ: 90°
• Cell volume: 3980 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1526
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1371
• Weighted residual factors for all reflections included in the refinement: 0.1803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7115431
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No