Information card for entry 4319864

Structure parameters

• Common name: alpha-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([CH]%12=[CH]5[B]3(=[CH]%11[CH]2=[CH]1%12)C)([B]1(=[CH]%10[CH]9=[CH]8[CH]7=[CH]61)C)[Cl][Y]12356789%10%11([B]%12(=[CH]%11[CH]5=[CH]3[CH]2=[CH]1%12)C)([B]1(=[CH]%10[CH]9=[CH]8[CH]7=[CH]61)C)[Cl]4
• 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: 6.6124 ± 0.0008 Å
• b: 14.352 ± 0.009 Å
• c: 14.12 ± 0.001 Å
• α: 90°
• β: 95.57 ± 0.01°
• γ: 90°
• Cell volume: 1333.7 ± 0.9 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1141
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0571
• Weighted residual factors for all reflections included in the refinement: 0.0654
• Goodness-of-fit parameter for all reflections included in the refinement: 0.835
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No