Information card for entry 7111418

Structure parameters

• Formula: C44 H56 N4 O2 Zr
• Calculated formula: C44 H56 N4 O2 Zr
• SMILES: [Zr]12([N]3[C@H](COC=3N1c1cc(cc(c1)C)C)C(C)(C)C)([N]1[C@H](COC=1N2c1cc(cc(c1)C)C)C(C)(C)C)(Cc1ccccc1)Cc1ccccc1
• Title of publication: Aminooxazolinate; a chiral amidinate analogue
• Authors of publication: Munslow, Ian J.; Wade, Andrew R.; Deeth, Robert J.; Scott, Peter
• Journal of publication: Chemical Communications
• Year of publication: 2004
• Journal issue: 22
• Pages of publication: 2596 - 2597
• a: 10.1903 ± 0.0002 Å
• b: 17.3251 ± 0.0004 Å
• c: 25.7931 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4553.72 ± 0.16 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1961
• Residual factor for significantly intense reflections: 0.0892
• Weighted residual factors for significantly intense reflections: 0.1873
• Weighted residual factors for all reflections included in the refinement: 0.239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No