Information card for entry 1506828

Structure parameters

• Formula: C33 H28 B N O2
• Calculated formula: C33 H28 B N O2
• SMILES: O1[B]([O]=C(C=C1c1ccc2ccccc2c1)c1ccc(N(C)C)cc1)(c1ccccc1)c1ccccc1
• Title of publication: Probing Triplet State Properties of Organic Chromophores via Design and Synthesis of Os(II)-Diketonate Complexes: The Triplet State Intramolecular Charge Transfer
• Authors of publication: Yu, Jen-Kan; Cheng, Yi-Ming; Hu, Ya-Hui; Chou, Pi-Tai; Chen, Yao-Lun; Lee, Shin-Wun; Chi, Yun
• Journal of publication: The Journal of Physical Chemistry B
• Year of publication: 2004
• Journal volume: 108
• Journal issue: 52
• Pages of publication: 19908
• a: 10.4104 ± 0.0005 Å
• b: 9.5076 ± 0.0005 Å
• c: 26.2207 ± 0.0013 Å
• α: 90°
• β: 95.623 ± 0.001°
• γ: 90°
• Cell volume: 2582.8 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.1585
• Residual factor for significantly intense reflections: 0.0848
• Weighted residual factors for significantly intense reflections: 0.1898
• Weighted residual factors for all reflections included in the refinement: 0.2356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No