Information card for entry 1516032

Structure parameters

• Common name: AN2TPAN
• Chemical name: 2,2'-((phenylazanediyl)bis(4,1-phenylene))bis(3,3-diphenylacrylonitrile)
• Formula: C48 H33 N3
• Calculated formula: C48 H33 N3
• SMILES: N#CC(=C(c1ccccc1)c1ccccc1)c1ccc(cc1)N(c1ccc(cc1)C(=C(c1ccccc1)c1ccccc1)C#N)c1ccccc1
• Title of publication: D‒A Solid Emitter with Crowded and Remarkably Twisted Conformations Exhibiting Multifunctionality and Multicolor Mechanochromism
• Authors of publication: Gong, Yongyang; Zhang, Yiren; Yuan, Wang Zhang; Sun, Jing Zhi; Zhang, Yongming
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2014
• Journal volume: 118
• Journal issue: 20
• Pages of publication: 10998
• a: 10.6097 ± 0.0011 Å
• b: 10.6097 ± 0.0011 Å
• c: 32.495 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3657.8 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0903
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No