Information card for entry 7022045

Structure parameters

• Formula: C54 H84 Cl2 Zr4
• Calculated formula: C54 H84 Cl2 Zr4
• SMILES: [Zr]12345678([Cl][Zr]9%10%11%12%13%14%15([H][Zr]%16%17%18%19([Cl][Zr]%20%21%22%23([H]%10)([H]%11)([H]3)([H]4)[c]3([c]%20([c]%21([c]%22([c]%233C)C)C)C)C)([H]1)([H]2)([H]9)[c]1([c]%16([c]%17([c]%18([c]%191C)C)C)C)C)[c]1([c]%12([c]%13([c]%14([c]%151C)C)C)C)C)[c]1([c]8([c]5([c]6([c]71C)C)C)C)C.c1(ccccc1)C.c1(ccccc1)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: 13.5114 ± 0.0002 Å
• b: 15.0165 ± 0.0003 Å
• c: 27.4482 ± 0.0004 Å
• α: 90°
• β: 90.0312 ± 0.0008°
• γ: 90°
• Cell volume: 5569.07 ± 0.16 ų
• Cell temperature: 230 ± 2 K
• Ambient diffraction temperature: 230 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0835
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.1484
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No