Information card for entry 7022046

Structure parameters

• Formula: C40 H66 Zr4
• Calculated formula: C40 H66 Zr4
• SMILES: [Zr]123456([H][Zr]789%10%11([H][Zr]%12%13%14%15([H][Zr]%16%17%18%19([H]2)([H]7)[c]2([c]%16([c]%17([c]%18([c]%192C)C)C)C)C)([H]1)[c]1([c]%12([c]%13([c]%14([c]%151C)C)C)C)C)[c]1([c]8([c]9([c]%10([c]%111C)C)C)C)C)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C
• Title of publication: Syntheses and structures of Zr4 tetrahedral clusters containing direct Zr-Zr bonds: the missing cluster in the series Zr(n) (n = 2-6).
• Authors of publication: Yang, Hsueh-Hui; Chien, Chung-Hsien; Yang, Chien-Chan; Liu, Fu-Chen; Chang, Agnes H. H.; Lee, Gene-Hsian; Peng, Shie-Ming
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 4
• Pages of publication: 1168 - 1173
• a: 11.3501 ± 0.0007 Å
• b: 11.416 ± 0.0007 Å
• c: 18.7944 ± 0.0012 Å
• α: 82.9518 ± 0.0016°
• β: 82.0425 ± 0.0014°
• γ: 65.2804 ± 0.0013°
• Cell volume: 2185.1 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1171
• Residual factor for significantly intense reflections: 0.0875
• Weighted residual factors for significantly intense reflections: 0.1523
• Weighted residual factors for all reflections included in the refinement: 0.1625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.21
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No