Information card for entry 1549024

Structure parameters

• Chemical name: 3-(N'-phenyl)piperazino-7H-benzo[de]anthracen-7-one
• Formula: C27 H22 N2 O
• Calculated formula: C27 H22 N2 O
• SMILES: c12c3c4c(C(=O)c2cccc1c(N1CCN(c2ccccc2)CC1)cc3)cccc4
• Title of publication: Photophysical properties of benzanthrone derivatives: effect of substituent, solvent polarity and hydrogen bonding.
• Authors of publication: Shivraj, ?; Siddlingeshwar, B.; Kirilova, Elena M.; Belyakov, Sergey V.; Divakar, Darshan Devang; Alkheraif, Abdulaziz Abdullah
• Journal of publication: Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
• Year of publication: 2018
• Journal volume: 17
• Journal issue: 4
• Pages of publication: 453 - 464
• a: 9.904 ± 0.0003 Å
• b: 9.9455 ± 0.0004 Å
• c: 11.4559 ± 0.0005 Å
• α: 107.381 ± 0.002°
• β: 98.533 ± 0.002°
• γ: 111.288 ± 0.002°
• Cell volume: 960.64 ± 0.07 ų
• Cell temperature: 183 K
• Ambient diffraction temperature: 183 ± 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: 0.109
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for all reflections: 0.291
• Weighted residual factors for significantly intense reflections: 0.283
• Weighted residual factors for all reflections included in the refinement: 0.283
• Goodness-of-fit parameter for all reflections: 1.126
• Goodness-of-fit parameter for significantly intense reflections: 1.199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.192
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No