Information card for entry 4063647

Structure parameters

• Formula: C52 H46 B F20 N O Zr
• Calculated formula: C52.01 H46.015 B F20 N O Zr
• SMILES: [Zr]123456789([O]%10CCCC%10)([N](=C9C)CC)([c]9([c]4([c]3([c]2([c]19C)C)C)C)C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C.Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• 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: 10.744 ± 0.002 Å
• b: 15.66 ± 0.003 Å
• c: 29.067 ± 0.005 Å
• α: 90°
• β: 96.143 ± 0.003°
• γ: 90°
• Cell volume: 4862.5 ± 1.5 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 7
• 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: 0.1149
• Residual factor for significantly intense reflections: 0.0717
• Weighted residual factors for significantly intense reflections: 0.176
• Weighted residual factors for all reflections included in the refinement: 0.1974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No