Information card for entry 7102272

Structure parameters

• Formula: C59 H94 B2 Y2
• Calculated formula: C59 H94 B2 Y2
• SMILES: [Y]123456789%10([c]%11([c]1([c]2([c]3([c]4%11C)C)C)C)C)([c]1([c]8([c]7([c]6([c]51C)C)C)C)C)C[CH]9=[CH]%10B1C2CCCC1CCC2.[Y]13456789%10([H][B]%11([H]1)C1CCCC%11CCC1)([c]1([c]3([c]4([c]5([c]61C)C)C)C)C)[c]1([c]7([c]8([c]9([c]%101C)C)C)C)C
• Title of publication: Yttrium metallocene borane chemistry: isolation of 9-BBN substitution and coordination complexes in a single crystal, {(C(5)Me(5))(2)Y[eta(3)-C(3)H(4)(BC(8)H(14))]} and {(C(5)Me(5))(2)Y(micro-H)(2)BC(8)H(14)}.
• Authors of publication: Evans, William J; Lorenz, Sara E; Ziller, Joseph W
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 44
• Pages of publication: 4662 - 4664
• a: 9.5275 ± 0.0019 Å
• b: 14.801 ± 0.003 Å
• c: 19.63 ± 0.004 Å
• α: 89.906 ± 0.004°
• β: 77.076 ± 0.004°
• γ: 88.648 ± 0.004°
• Cell volume: 2697.2 ± 0.9 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0866
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1465
• Weighted residual factors for all reflections included in the refinement: 0.156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No