Information card for entry 4063649

Structure parameters

• Formula: C48 H57 B O Zr
• Calculated formula: C48 H57 B O Zr
• SMILES: [Zr]123456789([O]%10CCCC%10)([c]%10([c]1([c]2([c]3([c]4%10C)C)C)C)C)[C]1(=[C]5([C]6(=[C]7([C]81=[CH2]9)C)C)C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Catalyst Deactivation Reactions: The Role of Tertiary Amines Revisited
• Authors of publication: Novarino, Elena; Guerrero Rios, Itzel; van der Veer, Siebe; Meetsma, Auke; Hessen, Bart; Bouwkamp, Marco W.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 1
• Pages of publication: 92
• a: 10.421 ± 0.0011 Å
• b: 11.5754 ± 0.0012 Å
• c: 16.7801 ± 0.0017 Å
• α: 94.799 ± 0.001°
• β: 104.394 ± 0.001°
• γ: 92.759 ± 0.001°
• Cell volume: 1948.7 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0753
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1314
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No