Information card for entry 4316161

Structure parameters

• Formula: C138 H108 Cl14 Mo6 N12 O24
• Calculated formula: C108 H98 Cl4 Mo6 N12 O24
• SMILES: C12C3=[O][Mo]456[N](=CN(c7ccc(cc7)OC)[Mo]6([N](=CN4c4ccc(cc4)OC)c4ccc(cc4)OC)(O3)[O]=C(C3=[O][Mo]467[N](=CN(c8ccc(cc8)OC)[Mo]7([N](=CN4c4ccc(cc4)OC)c4ccc(cc4)OC)(O3)[O]=C(C3=[O][Mo]47([N](=CN(c8ccc(cc8)OC)[Mo]7([N](=CN4c4ccc(cc4)OC)c4ccc(cc4)OC)(O2)O3)c2ccc(cc2)OC)[O]=1)O6)c1ccc(cc1)OC)O5)c1ccc(cc1)OC.c1(c(cccc1)Cl)Cl.c1(c(cccc1)Cl)Cl
• Title of publication: Oxalate Bridged Triangles Incorporating Mo24+ Units. Electronic Structure and Bonding
• Authors of publication: Malcolm H. Chisholm; Nathan J. Patmore; Carly R. Reed; Namrata Singh
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 7116 - 7122
• a: 16.7412 ± 0.0006 Å
• b: 25.6515 ± 0.0009 Å
• c: 32.0808 ± 0.0012 Å
• α: 90°
• β: 103.617 ± 0.002°
• γ: 90°
• Cell volume: 13389.4 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1187
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for significantly intense reflections: 0.2164
• Weighted residual factors for all reflections included in the refinement: 0.2368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No