Information card for entry 4319863

Structure parameters

• Common name: gama-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]2[CH]3=[CH]4[CH]5=[CH]6%12)C)([Cl][Y]23456%12%13%14%15%16([B]%17(=[CH]2[CH]3=[CH]4[CH]5=[CH]6%17)C)([B]2(=[CH]%12[CH]%13=[CH]%14[CH]%15=[CH]%162)C)[Cl]8)[CH]2=[B]7(C)[CH]%11=[CH]%10[CH]9=[CH]12
• 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: 20.091 ± 0.005 Å
• b: 13.527 ± 0.003 Å
• c: 9.976 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2711.2 ± 1.1 ų
• Cell temperature: 213 K
• Ambient diffraction temperature: 213 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1662
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.0557
• Weighted residual factors for all reflections included in the refinement: 0.0668
• Goodness-of-fit parameter for all reflections included in the refinement: 0.706
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No