Information card for entry 7229891

Structure parameters

• Formula: C40 H24
• Calculated formula: C40 H24
• SMILES: c1ccc2ccccc2c1C#CC(=Cc1c2ccccc2cc2ccccc12)C#Cc1cccc2ccccc12
• Title of publication: Photophysics and peripheral ring size dependent aggregate emission of cross-conjugated enediynes: applications to white light emission and vapor sensing.
• Authors of publication: Singh, Anuja; Pati, Avik Kumar; Mishra, Ashok Kumar
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 6
• Pages of publication: 4167 - 4180
• a: 12.6331 ± 0.0013 Å
• b: 15.3655 ± 0.0018 Å
• c: 14.1392 ± 0.0015 Å
• α: 90°
• β: 95.557 ± 0.003°
• γ: 90°
• Cell volume: 2731.7 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 2
• 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: 0.0673
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No