Information card for entry 4077603

Structure parameters

• Formula: C52 H71 N7 Si2 Ti
• Calculated formula: C52 H71 N7 Si2 Ti
• SMILES: [Ti]123([n]4c(C(CN1[Si](C)(C)C)(CN2[Si](C)(C)C)C)cccc4)N(C(=N\c1c(cccc1C)C)\C(N3c1c(cccc1C)C)=C=NCc1ccccc1)C(C)(C)C.c1(ccccc1)C
• Title of publication: C−C and C−N Coupling Reactions of an Imidotitanium Complex with Isocyanides
• Authors of publication: Bashall, Allan; Collier, Philip E.; Gade, Lutz H.; McPartlin, Mary; Mountford, Philip; Pugh, Stephen M.; Radojevic, Sanja; Schubart, Martin; Scowen, Ian J.; Trösch, Dominique J. M.
• Journal of publication: Organometallics
• Year of publication: 2000
• Journal volume: 19
• Journal issue: 23
• Pages of publication: 4784
• a: 12.684 ± 0.002 Å
• b: 13.8756 ± 0.0019 Å
• c: 17.077 ± 0.002 Å
• α: 74.318 ± 0.009°
• β: 70.409 ± 0.013°
• γ: 65.003 ± 0.015°
• Cell volume: 2537 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1179
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.1651
• Weighted residual factors for all reflections included in the refinement: 0.1829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No