Information card for entry 4302366

Structure parameters

• Formula: C21 H30 N4 O
• Calculated formula: C21 H30 N4 O
• SMILES: n1(nc(cc1C)C)C(n1nc(cc1C)C)[C@H](O)C1=CC[C@H]2C[C@@H]1C2(C)C
• Title of publication: On the Search for NNO-Donor Enantiopure Scorpionate Ligands and Their Coordination to Group 4 Metals
• Authors of publication: Otero, Antonio; Fernández-Baeza, Juan; Tejeda, Juan; Lara-Sánchez, Agustín; Sánchez-Molina, Margarita; Franco, Sonia; López-Solera, Isabel; Rodríguez, Ana M; Sánchez-Barba, Luis F; Morante-Zarcero, Sonia; Garcés, Andrés
• Journal of publication: Inorganic chemistry
• Year of publication: 2009
• Journal volume: 48
• Journal issue: 12
• Pages of publication: 5540 - 5554
• a: 11.516 ± 0.002 Å
• b: 13.671 ± 0.003 Å
• c: 13.296 ± 0.003 Å
• α: 90°
• β: 99.851 ± 0.009°
• γ: 90°
• Cell volume: 2062.4 ± 0.7 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.2346
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1742
• Goodness-of-fit parameter for all reflections included in the refinement: 0.646
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4338575
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No