Information card for entry 7102989

Structure parameters

• Common name: in_paper_2
• Formula: C70 H118 N6 O4 Zr2
• Calculated formula: C70 H118 N6 O4 Zr2
• SMILES: [Zr]12345(N(C)C)(N(C)C)(Oc6c(cc(cc6C6OC[C@@H]([N]1=6)C(C)(C)C)C(C)(C)C)C(C)(C)C)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C
• Title of publication: Catalytic alkene cyclohydroamination via an imido mechanism.
• Authors of publication: Gott, Andrew L; Clarke, Adam J; Clarkson, Guy J; Scott, Peter
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 12
• Pages of publication: 1422 - 1424
• a: 9.9465 ± 0.0007 Å
• b: 9.9106 ± 0.0007 Å
• c: 36.05 ± 0.003 Å
• α: 90°
• β: 95.098 ± 0.002°
• γ: 90°
• Cell volume: 3539.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1033
• Residual factor for significantly intense reflections: 0.0804
• Weighted residual factors for significantly intense reflections: 0.1649
• Weighted residual factors for all reflections included in the refinement: 0.1819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No