Information card for entry 7062895

Structure parameters

• Chemical name: NI-PXZ-Ph
• Formula: C30 H18 N2 O3
• Calculated formula: C30 H18 N2 O3
• SMILES: c1ccc(cc1)N1C(=O)c2c3c(C1=O)cccc3c(cc2)N1c2ccccc2Oc2c1cccc2
• Title of publication: Fine-tuning of the charge-separated state energy in compact orthogonal naphthalene–phenoxazine dyads and its effect on the thermally-activated delayed fluorescence
• Authors of publication: Tang, Jieyu; Liu, Xi; Zhang, Xue; Zhao, Jianzhang; Wan, Yan
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 48
• Pages of publication: 22418 - 22429
• a: 12.781 ± 0.0007 Å
• b: 12.868 ± 0.0006 Å
• c: 13.2627 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2181.26 ± 0.19 ų
• Cell temperature: 273.7 K
• Ambient diffraction temperature: 273.7 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No