Information card for entry 7116122

Structure parameters

• Formula: C27 H20 Cl2 N4 O4
• Calculated formula: C27 H20 Cl2 N4 O4
• SMILES: Cl(=O)(=O)(=O)[O-].Clc1ccc(cc1)C[n+]1ccc(cc1)c1cc(nc(c1)c1ncccc1)c1ncccc1
• Title of publication: Bright white-light emission from a novel donor-acceptor organic molecule in the solid state via intermolecular charge transfer
• Authors of publication: Xu-Hui Jin; Cheng Chen; Cai-Xia Ren; Li-Xuan Cai; Jie Zhang
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 15878
• a: 10.0965 ± 0.0004 Å
• b: 10.8426 ± 0.0005 Å
• c: 12.8065 ± 0.0007 Å
• α: 111.085 ± 0.005°
• β: 101.692 ± 0.004°
• γ: 96.127 ± 0.004°
• Cell volume: 1255.95 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0768
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.2095
• Weighted residual factors for all reflections included in the refinement: 0.2209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No