Information card for entry 4070499

Structure parameters

• Formula: C49 H54 B Ti
• Calculated formula: C49 H54 B Ti
• SMILES: [Ti]12345678([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)[cH]1[c]8([cH]7[cH]6[cH]51)C1C2CC3CC(C2)CC1C3.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Low-Valent Pentafulvene Titanium Dinitrogen Complex as a Precursor for Cationic Titanium Complexes
• Authors of publication: Scherer, Axel; Haase, Detlev; Saak, Wolfgang; Beckhaus, Rüdiger; Meetsma, Auke; Bouwkamp, Marco W.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 24
• Pages of publication: 6969
• a: 11.0183 ± 0.0005 Å
• b: 19.4775 ± 0.0009 Å
• c: 18.3684 ± 0.0008 Å
• α: 90°
• β: 95.452 ± 0.001°
• γ: 90°
• Cell volume: 3924.2 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• 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: 0.067
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No