Information card for entry 7202838

Structure parameters

• Formula: C84 H152 O72 S28 Zr12
• Calculated formula: C84 H112 O72 S28 Zr12
• SMILES: C1(=[O][Zr]23456([O]=C(CCS)O[Zr]789%10%11%12[O]%13[Zr]%14%15%16%17%18%19[O]=C(O[Zr]%20%21%13([O]2[Zr]2%13%22([O]=C(CCS)O%19)([O]=C(CCS)[O]%22)([O]%14%21)[O]4[Zr]([O]%10%15)(OC(CCS)=[O]%11)(OC(CCS)=[O][Zr]4%10%11%14%15([O]%19[Zr]%21%22%23%24([O]%25[Zr]%26%27%28([O]%29[Zr]%30%31%32([O]4[Zr]4%33%19([O]=C(O%21)CCS)(OC(CCS)=[O]%17)([O]=C(CCS)O%30)OC(=[O][Zr]%17%25%29(OC(CCS)=[O]%31)([O]=C(CCS)O%17)([O]%234)[O]%32%33)CCS)([O]=C(CCS)O%18)([O]%10%26)OC(CCS)=[O]%27)([O]=C(CCS)O%11)(OC(=[O]%28)CCS)[O]%15%24)([O]=C(CCS)O%14)OC(=[O]%22)CCS)[O]=C(O8)CCS)([O]%162)([O]=C(CCS)O%13)(OC(=[O]5)CCS)[O]6%12)([O]=C(O7)CCS)(OC(=[O]%20)CCS)[O]39)CCS)O1)CCS.C(=O)(CCS)O.C(=O)(CCS)O.C(=O)(CCS)O.C(=O)(CCS)O
• Title of publication: ω-Mercapto-functionalized hafnium- and zirconium-oxoclusters as nanosized building blocks for inorganic‒organic hybrid materials: synthesis, characterization and photothiol-ene polymerization
• Authors of publication: Faccini, Francesco; Fric, Helmut; Schubert, Ulrich; Wendel, Eric; Tsetsgee, Otgontuul; Müller, Klaus; Bertagnolli, Helmut; Venzo, Alfonso; Gross, Silvia
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2007
• Journal volume: 17
• Journal issue: 31
• Pages of publication: 3297
• a: 15.5151 ± 0.001 Å
• b: 26.5664 ± 0.0015 Å
• c: 21.5476 ± 0.001 Å
• α: 90°
• β: 94.433 ± 0.001°
• γ: 90°
• Cell volume: 8854.9 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1759
• Residual factor for significantly intense reflections: 0.1451
• Weighted residual factors for significantly intense reflections: 0.4083
• Weighted residual factors for all reflections included in the refinement: 0.4349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.737
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No