Information card for entry 4064175

Structure parameters

• Chemical name: 1,2,4-N(Me2)NC(NAr)N(Ar)C(O)
• Formula: C28 H40 N4 O
• Calculated formula: C28 H40 N4 O
• SMILES: N1(=NC(N(C1=O)c1c(cccc1C(C)C)C(C)C)=Nc1c(cccc1C(C)C)C(C)C)(C)C
• Title of publication: Reactions of Cyclopentadienyl−Amidinate Titanium Hydrazides with CO2, CS2, and Isocyanates: Ti═NαCycloaddition, Cycloaddition−Insertion, and Cycloaddition−NNR2Group Transfer Reactions
• Authors of publication: Tiong, Pei Jen; Nova, Ainara; Groom, Laura R.; Schwarz, Andrew D.; Selby, Jonathan D.; Schofield, A. Daniel; Clot, Eric; Mountford, Philip
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 5
• Pages of publication: 1182
• a: 12.0805 ± 0.0002 Å
• b: 12.7622 ± 0.0003 Å
• c: 17.7166 ± 0.0004 Å
• α: 90°
• β: 92.8483 ± 0.0009°
• γ: 90°
• Cell volume: 2728.06 ± 0.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• 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: 0.0972
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for all reflections: 0.0855
• Weighted residual factors for significantly intense reflections: 0.0528
• Weighted residual factors for all reflections included in the refinement: 0.0484
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No