Information card for entry 4319865

Structure parameters

• Common name: beta-1 phase
• Chemical name: Di-mu-chlorotetrakis(1-methylboratabenzene)diyttrium
• Formula: C24 H32 B4 Cl2 Y2
• Calculated formula: C24 H32 B4 Cl2 Y2
• SMILES: [Y]123456789%10%11([B]%12(=[CH]1[CH]2=[CH]3[CH]4=[CH]5%12)C)([CH]1=[CH]9[CH]8=[B]6([CH]%11=[CH]%101)C)[Cl][Y]12345689%10%11([B]%12(=[CH]5[CH]4=[CH]3[CH]2=[CH]1%12)C)([B]1(=[CH]6[CH]8=[CH]9[CH]%10=[CH]%111)C)[Cl]7
• Title of publication: Three Conformational Polymorphs of Di-μ-chlorotetrakis(1-methylboratabenzene)diyttrium: Synthesis, X-ray Structures, Quantum Chemical Calculations, and Lattice Energy Minimizations1
• Authors of publication: Xiaolai Zheng; Bing Wang; Ulli Englert; Gerhard E. Herberich
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 3117 - 3123
• a: 8.542 ± 0.002 Å
• b: 13.712 ± 0.006 Å
• c: 11.76 ± 0.01 Å
• α: 90°
• β: 102.6 ± 0.04°
• γ: 90°
• Cell volume: 1344.3 ± 1.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1159
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0426
• Weighted residual factors for all reflections included in the refinement: 0.049
• Goodness-of-fit parameter for all reflections included in the refinement: 0.712
• Diffraction radiation wavelength: 0.56087 Å
• Diffraction radiation type: Ag-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No