Information card for entry 4001227

Structure parameters

• Chemical name: mu-oxido-bis{bis(eta5-cyclopentadienyl)(methylselenolato)zirconium(IV)}
• Formula: C22 H26 O Se2 Zr2
• Calculated formula: C22 H26 O Se2 Zr2
• SMILES: [Zr]12345678([Se]C)(O[Zr]9%10%11%12%13%14%15%16([Se]C)([cH]%17[cH]9[cH]%10[cH]%11[cH]%12%17)[cH]9[cH]%13[cH]%14[cH]%15[cH]%169)([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Evaluation of Group 4 Metal Bis-cyclopentadienyl Complexes with Selenolate and Tellurolate Ligands for CVD of ME2Films (E = Se or Te)
• Authors of publication: Hector, Andrew L.; Levason, William; Reid, Gillian; Reid, Stuart D.; Webster, Michael
• Journal of publication: Chemistry of Materials
• Year of publication: 2008
• Journal volume: 20
• Journal issue: 15
• Pages of publication: 5100
• a: 8.2833 ± 0.001 Å
• b: 10.763 ± 0.002 Å
• c: 13.944 ± 0.003 Å
• α: 69.034 ± 0.01°
• β: 86.054 ± 0.01°
• γ: 68.558 ± 0.01°
• Cell volume: 1077.8 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0352
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.0693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No