Information card for entry 4310016

Structure parameters

• Formula: C53 H54 B F20 N O5 Zr
• Calculated formula: C53 H54 B F20 N O5 Zr
• SMILES: [Zr]123(Oc4c(cc(cc4C[N]3(CC[O]1C)CC[O]2C)C(C)(C)C)C(C)(C)C)(OC(C)(C)C)OC(C)(C)C.[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
• Title of publication: Group IV Complexes of a Tetradentate Amine Mono(phenolate) Ligand: a Second Side-Arm Donor Stabilizes Cationic Species
• Authors of publication: Stanislav Groysman; Ekaterina Sergeeva; Israel Goldberg; Moshe Kol
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 8188 - 8190
• a: 19.979 ± 0.0005 Å
• b: 10.977 ± 0.0004 Å
• c: 26.833 ± 0.0007 Å
• α: 90°
• β: 109.905 ± 0.002°
• γ: 90°
• Cell volume: 5533.2 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• 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: 0.1164
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1447
• Weighted residual factors for all reflections included in the refinement: 0.1733
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No