Information card for entry 4064171

Structure parameters

• Chemical name: Cp*Ti(MeDIPA){OC(O)N(NMe2)C(O)O}
• Formula: C22 H38 N4 O4 Ti
• Calculated formula: C22 H38 N4 O4 Ti
• SMILES: [Ti]123456(OC(=O)N(N(C)C)C(=O)O1)([N](=C(N2C(C)C)C)C(C)C)[c]1([c]4([c]3(C)[c]6([c]51C)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: 12.1789 ± 0.0002 Å
• b: 14.3304 ± 0.0002 Å
• c: 27.4288 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4787.11 ± 0.14 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0812
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for all reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.0558
• Weighted residual factors for all reflections included in the refinement: 0.0531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1222
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No