Information card for entry 7103465

Structure parameters

• Chemical name: Cp2Ti{N(NPh2)PCtBu}
• Formula: C27 H29 N2 P Ti
• Calculated formula: C27 H29 N2 P Ti
• SMILES: [Ti]123456789(N(P=C1C(C)(C)C)N(c1ccccc1)c1ccccc1)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]6[cH]7[cH]8[cH]91
• Title of publication: Cycloaddition reactions of transition metal hydrazides with alkynes and heteroalkynes: coupling of Ti=NNPh2 with PhCCMe, PhCCH, MeCN and tBuCP.
• Authors of publication: Selby, Jonathan D; Schulten, Christian; Schwarz, Andrew D; Stasch, Andreas; Clot, Eric; Jones, Cameron; Mountford, Philip
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 41
• Pages of publication: 5101 - 5103
• a: 15.654 ± 0.003 Å
• b: 9.4448 ± 0.0019 Å
• c: 16.641 ± 0.003 Å
• α: 90°
• β: 110.6 ± 0.03°
• γ: 90°
• Cell volume: 2303.1 ± 0.8 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0586
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No