Information card for entry 4132035

Structure parameters

• Formula: C30 H30 N4
• Calculated formula: C30 H30 N4
• SMILES: C1(c2ccccc2)(N(c2ccccc2N1C)C)C1(c2ccccc2)N(c2c(N1C)cccc2)C
• Title of publication: A Zirconium Photosensitizer with a Long-Lived Excited State: Mechanistic Insight into Photoinduced Single-Electron Transfer.
• Authors of publication: Zhang, Yu; Lee, Tia S.; Petersen, Jeffrey L.; Milsmann, Carsten
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 18
• Pages of publication: 5934 - 5947
• a: 10.3038 ± 0.0007 Å
• b: 16.368 ± 0.0012 Å
• c: 7.0296 ± 0.0005 Å
• α: 90°
• β: 104.63 ± 0.0019°
• γ: 90°
• Cell volume: 1147.12 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No