Information card for entry 1553998

Structure parameters

• Formula: C29 H21 Cl N
• Calculated formula: C29 H21 Cl N
• Title of publication: Contrasting Solid-State Fluorescence of Diynes with Small and Large Aryl Substituents: Crystal Packing Dependence and Stimuli-Responsive Fluorescence Switching.
• Authors of publication: Pati, Avik Kumar; Gharpure, Santosh J.; Mishra, Ashok K.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2015
• Journal volume: 119
• Journal issue: 42
• Pages of publication: 10481 - 10493
• a: 9.9486 ± 0.0011 Å
• b: 10.079 ± 0.0015 Å
• c: 10.8072 ± 0.0015 Å
• α: 100.318 ± 0.005°
• β: 90.072 ± 0.005°
• γ: 96.899 ± 0.005°
• Cell volume: 1058.1 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0938
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1771
• Weighted residual factors for all reflections included in the refinement: 0.2056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No