Information card for entry 1517767

Structure parameters

• Formula: C54 H68 O32 Zr7
• Calculated formula: C54 H68 O32 Zr7
• SMILES: [Zr]3456789%10([OH][Zr]%12%13%14%15%16%17([OH][Zr]%18%19%20%21([OH]3)([O]4%12)([O]=CO%13)(OC=[O]5)[cH]1[cH]%21[cH]%20[cH]%19[cH]%181)([O]=CO6)[cH]1[cH]%14[cH]%15[cH]%16[cH]%171)[cH]1[cH]7[cH]8[cH]9[cH]%101.[Zr]3456789%10([OH][Zr]%12%13%14%15%16%17([OH][Zr]%18%19%20%21([OH]3)([O]4%12)([O]=CO%13)(OC=[O]5)[cH]1[cH]%21[cH]%20[cH]%19[cH]%181)([O]=CO6)[cH]1[cH]%14[cH]%15[cH]%16[cH]%171)[cH]1[cH]7[cH]8[cH]9[cH]%101.[Zr]1234(OC=O)(OC=O)(OC=O)(OC=O)(OC=O)[cH]5[cH]1[cH]2[cH]3[cH]45.O1CCCC1.O1CCCC1
• Title of publication: Synthesis and Crystal Structure of [Cp3Zr3(u2-O2CH)3(u2-OH)3(u3-O)]2 [CpZr(O2CH)5] and [Cp3Zr3(u2-O2CH)3(u2-OH)3(u3-O)] [B(C6F5)4]
• Authors of publication: Lars Orzechowski; Joachim Roll
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 404
• Pages of publication: 192 - 196
• a: 11.1666 ± 0.0006 Å
• b: 25.646 ± 0.0012 Å
• c: 11.1679 ± 0.0006 Å
• α: 90°
• β: 99.532 ± 0.002°
• γ: 90°
• Cell volume: 3154.1 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 101 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0197
• Residual factor for significantly intense reflections: 0.0191
• Weighted residual factors for significantly intense reflections: 0.0415
• Weighted residual factors for all reflections included in the refinement: 0.0417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No