Information card for entry 4119055

Structure parameters

• Formula: C78 H82 Cr2 Mo2 O14
• Calculated formula: C78 H82 Cr2 Mo2 O14
• SMILES: c1(cc(C(C)C)c(C2=[O][Mo]345OC([c]67[cH]8[cH]9[cH]%10[cH]%11[cH]6[Cr]789%10%11(C#[O])(C#[O])C#[O])=[O][Mo]5(OC([c]56[cH]7[cH]8[cH]9[cH]%10[cH]5[Cr]6789%10(C#[O])(C#[O])C#[O])=[O]4)([O]=C(O3)c3c(cc(cc3C(C)C)C(C)C)C(C)C)O2)c(c1)C(C)C)C(C)C.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: Electronic Structure and Excited-State Dynamics of the Molecular Triads: trans-M2(TiPB)2[O2CC6H5-η6-Cr(CO)3]2, Where M = Mo or W, and TiPB = 2,4,6-triisopropylbenzoate
• Authors of publication: Samantha E. Brown-Xu; Malcolm H. Chisholm; Christopher B. Durr; Terry L. Gustafson; Vesal Naseri; Thomas F. Spilker
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 20820 - 20826
• a: 16.1117 ± 0.00029 Å
• b: 19.3001 ± 0.00029 Å
• c: 20.2389 ± 0.00029 Å
• α: 61.808 ± 0.0014°
• β: 81.3167 ± 0.0007°
• γ: 81.9714 ± 0.0007°
• Cell volume: 5466.37 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1031
• Residual factor for significantly intense reflections: 0.0761
• Weighted residual factors for significantly intense reflections: 0.1612
• Weighted residual factors for all reflections included in the refinement: 0.1763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No