Information card for entry 7221663

Structure parameters

• Formula: C26 H29 N3
• Calculated formula: C26 H29 N3
• SMILES: N1(c2ccccc2C(c2ccccc12)=C(C#N)C#N)CCCCCCCCCC
• Title of publication: Structure-property relationship of donor-acceptor acridones - an optical, electrochemical and computational study.
• Authors of publication: Thériault, K D; Radford, C.; Parvez, M.; Heyne, B.; Sutherland, T. C.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 32
• Pages of publication: 20903 - 20911
• a: 13.2115 ± 0.0006 Å
• b: 9.4084 ± 0.0004 Å
• c: 18.0693 ± 0.0007 Å
• α: 90°
• β: 107.007 ± 0.003°
• γ: 90°
• Cell volume: 2147.78 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0771
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1367
• Weighted residual factors for all reflections included in the refinement: 0.1517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No