Information card for entry 4077604

Structure parameters

• Formula: C50 H73 N7 Si2 Ti
• Calculated formula: C50 H73 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=NC1CCCCC1)C(C)(C)C.c1ccccc1
• 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: 20.865 ± 0.005 Å
• b: 12.6101 ± 0.0013 Å
• c: 39.31 ± 0.007 Å
• α: 90°
• β: 102.547 ± 0.011°
• γ: 90°
• Cell volume: 10096 ± 3 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1142
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No