Information card for entry 7055164

Structure parameters

• Common name: [NBu4][OMo(phen)(SePh)(mnt)].CH2Cl2
• Formula: C39 H51 Cl2 Mo N5 O S2 Se
• Calculated formula: C39 H51 Cl2 Mo N5 O S2 Se
• SMILES: [Mo]12([Se]c3ccccc3)(SC(=C(S1)C#N)C#N)(=O)[n]1cccc3c1c1[n]2cccc1cc3.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: 9.288 ± 0.005 Å
• b: 11.771 ± 0.005 Å
• c: 19.492 ± 0.005 Å
• α: 83.3 ± 0.005°
• β: 84.385 ± 0.005°
• γ: 83.738 ± 0.005°
• Cell volume: 2096 ± 1.5 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: 0.1068
• Residual factor for significantly intense reflections: 0.0806
• Weighted residual factors for significantly intense reflections: 0.2377
• Weighted residual factors for all reflections included in the refinement: 0.3139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.272
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No