Information card for entry 4132036

Structure parameters

• Formula: C86 H106 N6 Na O11 Zr
• Calculated formula: C86 H106 N6 Na O11 Zr
• SMILES: c1(cc(c2c3cccc4[n]3[Zr]35(n12)(n1c4c(cc1C)c1ccccc1)n1c(cc(c1c1[n]3c(ccc1)c1n5c(cc1c1ccccc1)C)c1ccccc1)C)c1ccccc1)C.C1CCCO1.[O]1([Na]23456([O]7CC[O]2CC[O]3CC[O]4CC[O]5CC[O]6CC7)[O]2CCCC2)CCCC1.C1CCCO1.C1CCOC1
• 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: 15.0083 ± 0.0008 Å
• b: 16.9522 ± 0.0009 Å
• c: 17.9794 ± 0.001 Å
• α: 87.08 ± 0.002°
• β: 65.452 ± 0.001°
• γ: 67.926 ± 0.001°
• Cell volume: 3825.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.105
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1467
• Weighted residual factors for all reflections included in the refinement: 0.1728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No