Information card for entry 4072539

Structure parameters

• Formula: C29 H40 Hf N4 O
• Calculated formula: C29 H40 Hf N4 O
• SMILES: [Hf]123456(OC[C@@H]([N]1=C(N(C)C)N2c1ccccc1)c1ccccc1)([c]1([c]4([c]5([c]6([c]31C)C)C)C)C)N(C)C
• Title of publication: Chiral Alkoxide-Functionalized Guanidinates from Ring-Opening Rearrangement of Aminooxazolinate Complexes
• Authors of publication: Gott, Andrew L.; Coles, Stuart R.; Clarke, Adam J.; Clarkson, Guy J.; Scott, Peter
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 1
• Pages of publication: 136
• a: 9.0546 ± 0.0011 Å
• b: 15.272 ± 0.002 Å
• c: 20.203 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2793.7 ± 0.6 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: 0.0282
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0589
• Weighted residual factors for all reflections included in the refinement: 0.0596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No