Information card for entry 7104531

Structure parameters

• Formula: C68 H124 B4 O2 Sc4
• Calculated formula: C68 H124 B4 O2 Sc4
• SMILES: [BH2]1[H][Sc]23456([H]1)([c]1([c]5(C)[c]6([c]3([c]41C)C)C)C)[O](CCCC)[Sc]13456([H][BH2][H]3)([c]3([c]4([c]5([c]6([c]13C)C)C)C)C)[O]2CCCC.[BH2]1[H][Sc]23456789([H]1)([c]1([c]5([c]2([C]4([c]61C)C)C)C)C)[c]1([c]7([c]8([c]3([c]19C)C)C)C)C.[BH2]1[H][Sc]23456789([H]1)([c]1([c]5([c]2([C]4([c]61C)C)C)C)C)[c]1([c]7([c]8([c]3([c]19C)C)C)C)C
• Title of publication: Unprecedented dual behaviour of a half-sandwich scandium-based initiator for both highly selective isoprene and styrene polymerisation.
• Authors of publication: Bonnet, Fanny; Da Costa Violante, Cristina; Roussel, Pascal; Mortreux, André; Visseaux, Marc
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 23
• Pages of publication: 3380 - 3382
• a: 12.9989 ± 0.0011 Å
• b: 15.8168 ± 0.0014 Å
• c: 17.6308 ± 0.0014 Å
• α: 90°
• β: 106.55 ± 0.005°
• γ: 90°
• Cell volume: 3474.7 ± 0.5 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0858
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0415
• Weighted residual factors for all reflections included in the refinement: 0.0451
• Goodness-of-fit parameter for significantly intense reflections: 1.66
• Goodness-of-fit parameter for all reflections included in the refinement: 1.39
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No