Information card for entry 1507985

Structure parameters

• Formula: C61 H119 Mo P Si4 Y4
• Calculated formula: C61 H119 Mo P Si4 Y4
• SMILES: [Y]12345678([H]9%10[Y]%11%12%13%14%15%16([H][Y]9%17%18%19%20%21([H][Y]9%10%22%23%24([H]%11)([H]1)([H]%19)[c]1([Si](C)(C)C)[c]%22([c]9([c]%23([c]%241C)C)C)C)([H]2)[c]1([Si](C)(C)C)[c]%20([c]%21([c]%17([c]%181C)C)C)C)([H][Mo]129%10([P](C)(C)C)([c]%11([c]%10([c]9([c]2([c]1%11C)C)C)C)C)([H]8)([H]3)[H]%14)[c]1([c]%13([c]%12([c]%15([c]%161C)C)C)C)[Si](C)(C)C)[c]1([c]4([c]5([Si](C)(C)C)[c]6([c]71C)C)C)C
• Title of publication: Molecular heterometallic hydride clusters composed of rare-earth and d-transition metals.
• Authors of publication: Shima, Takanori; Luo, Yi; Stewart, Timothy; Bau, Robert; McIntyre, Garry J.; Mason, Sax A.; Hou, Zhaomin
• Journal of publication: Nature chemistry
• Year of publication: 2011
• Journal volume: 3
• Journal issue: 10
• Pages of publication: 814 - 820
• a: 13.8691 ± 0.0011 Å
• b: 22.8409 ± 0.0018 Å
• c: 24.1291 ± 0.0019 Å
• α: 90°
• β: 91.841 ± 0.002°
• γ: 90°
• Cell volume: 7639.7 ± 1 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 6
• 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: 0.0736
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections included in the refinement: 0.0718
• Goodness-of-fit parameter for all reflections included in the refinement: 0.832
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No