Information card for entry 7130763

Structure parameters

• Formula: C38 H36 N6 O Zr
• Calculated formula: C38 H36 N6 O Zr
• SMILES: [Zr]123(n4cccc4c4[n]1cccc4)(n1cccc1c1[n]2cccc1)(n1cccc1c1[n]3cccc1)Cc1ccccc1.O1CCCC1
• Title of publication: Long-lived Photoluminescence from an Eight-Coordinate Zirconium(IV) Complex with Four 2-(2’-Pyridyl)pyrrolide Ligands
• Authors of publication: Leary, Dylan C.; Martinez, Jordan C.; Ahkmedov, Novruz G.; Petersen, Jeffrey L.; Milsmann, Carsten
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 14.9235 ± 0.0018 Å
• b: 14.2433 ± 0.0016 Å
• c: 14.793 ± 0.002 Å
• α: 90°
• β: 90.565 ± 0.005°
• γ: 90°
• Cell volume: 3144.2 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1329
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1382
• Weighted residual factors for all reflections included in the refinement: 0.1678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No