Information card for entry 7055163

Structure parameters

• Formula: C37 H51 Cl2 Mo N5 O S2 Se
• Calculated formula: C37 H51 Cl2 Mo N5 O S2 Se
• SMILES: [Mo]12([Se]c3ccccc3)(SC(=C(S1)C#N)C#N)(=O)[n]1c(cccc1)c1[n]2cccc1.ClCCl.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Photoinduced electron transfer from the oxo‒MoIVselenolato complex to oxygen
• Authors of publication: Mitra, Joyee; Sarkar, Sabyasachi
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 1
• Pages of publication: 626
• a: 9.562 ± 0.005 Å
• b: 19.281 ± 0.005 Å
• c: 23.109 ± 0.005 Å
• α: 79.293 ± 0.005°
• β: 83.66 ± 0.005°
• γ: 77.619 ± 0.005°
• Cell volume: 4078 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1092
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.1935
• Weighted residual factors for all reflections included in the refinement: 0.29
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No