Information card for entry 1507988

Structure parameters

• Formula: C64 H124 Mo Si4 Y4
• Calculated formula: C64 H124 Mo Si4 Y4
• SMILES: [Y]12345678([H][Y]9%10%11%12%13%14([H][Y]%15%16%17%18%19%20([H][Y]%21%22%23%24%25([H][MoH]%26%27%28%29([H]%13)([H]%22)([H]1%18)[c]1([c]%29([c]%26([c]%27([c]%281C)C)C)C)C)([H]2)([H]7%19)[c]1([c]%21([c]%23([c]%24([c]%251C)C)C)C)[Si](C)(C)C)([H]8%14)[c]1([Si](C)(C)C)[c]%20([c]%15([c]%16([c]%171C)C)C)C)[c]1([Si](C)(C)C)[c]9([c]%10([c]%11([c]%121C)C)C)C)[c]1([Si](C)(C)C)[c]3([c]4([c]5([c]61C)C)C)C.CCCCCC
• 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: 13.5989 ± 0.0015 Å
• b: 30.857 ± 0.004 Å
• c: 17.665 ± 0.002 Å
• α: 90°
• β: 92.951 ± 0.002°
• γ: 90°
• Cell volume: 7402.8 ± 1.5 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 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: 0.1163
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0668
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No