Information card for entry 1514648

Structure parameters

• Common name: DPAP
• Formula: C20.5 H13 Cl N3
• Calculated formula: C20.5 H13 Cl N3
• Title of publication: Unraveling the peculiar modus operandi of a new class of solvatochromic fluorescent molecular rotors by spectroscopic and quantum mechanical methods
• Authors of publication: Koenig, Matthias; Bottari, Giovanni; Brancato, Giuseppe; Barone, Vincenzo; Guldi, Dirk M.; Torres, Tomás
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 2502
• a: 8.1851 ± 0.0004 Å
• b: 8.5344 ± 0.0005 Å
• c: 13.5521 ± 0.0009 Å
• α: 94.129 ± 0.005°
• β: 99.175 ± 0.004°
• γ: 114.976 ± 0.004°
• Cell volume: 836.84 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1614
• Weighted residual factors for all reflections included in the refinement: 0.1682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No