Information card for entry 7013446

Structure parameters

• Formula: C38 H62 Br N3 P2 Ti
• Calculated formula: C38 H62 Br N3 P2 Ti
• SMILES: [Ti]1(Br)(N=P(C(C)(C)C)(C(C)(C)C)Cc2cccc(c2)CP(=N1)(C(C)(C)C)C(C)(C)C)N(C)C.c1ccccc1.c1ccccc1
• Title of publication: Ti and Zr bidentate bis-phosphinimide complexes
• Authors of publication: Hollink, Emily; Stewart, Jeffrey C.; Wei, Pingrong; Stephan, Douglas W.
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 20
• Pages of publication: 3968
• a: 14.413 ± 0.008 Å
• b: 17.579 ± 0.009 Å
• c: 17.19 ± 0.009 Å
• α: 90°
• β: 103.449 ± 0.011°
• γ: 90°
• Cell volume: 4236 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1114
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.2067
• Weighted residual factors for all reflections included in the refinement: 0.2366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No