Information card for entry 7020122

Structure parameters

• Common name: Mo2(O2CCC-9-Anth)2(TiPB)2
• Formula: C84 H92 Mo2 O10 S2
• Calculated formula: C84 H92 Mo2 O10 S2
• SMILES: C1(C#Cc2c3ccccc3cc3c2cccc3)=[O][Mo]234OC(=[O][Mo]2(O1)([O]=S(C)C)([O]=C(C#Cc1c2ccccc2cc2ccccc12)O3)OC(=[O]4)c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1c(cc(cc1C(C)C)C(C)C)C(C)C.c1(ccccc1)C.c1(ccccc1)C.CS(C)=O
• Title of publication: Photophysical properties of MM quadruply bonded complexes (M = Mo, W) supported by carboxylate ligands: charge delocalization and dynamics in S(1) and T(1) states.
• Authors of publication: Alberding, Brian G.; Brown-Xu, Samantha E; Chisholm, Malcolm H.; Gustafson, Terry L.; Reed, Carly R.; Naseri, Vesal
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 42
• Pages of publication: 13097 - 13104
• a: 9.7536 ± 0.0001 Å
• b: 14.6021 ± 0.0001 Å
• c: 26.215 ± 0.0002 Å
• α: 90°
• β: 94.0908 ± 0.0002°
• γ: 90°
• Cell volume: 3724.11 ± 0.05 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0425
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No