Information card for entry 4346906

Structure parameters

• Common name: (2-[(E)-{[2-(tert-butylamino)-1-({[2-(tert-butylamino)-2-oxoethyl](2-oxi- dobenzyl)amino}methyl)-2-oxoethyl]imino}methyl]benzenola- to-N,N',O,O')-di-oxo-molybdenum(VI) dichloromethane solvate (1:1)
• Chemical name: (2-[(E)-{[2-(tert-butylamino)-1-({[2-(tert-butylamino)-2-oxoethyl](2-oxi- dobenzyl)amino}methyl)-2-oxoethyl]imino}methyl]benzenola- to-N,N',O,O')-di-oxo-molybdenum(VI) dichloromethane solvate (1:1)
• Formula: C27 H36 Cl2 Mo N4 O6
• Calculated formula: C27 H36 Cl2 Mo N4 O6
• SMILES: [Mo]123(=O)(=O)[N](=Cc4c(O1)cccc4)[C@H](C(=O)NC(C)(C)C)[C@H]([NH]2CC(=O)NC(C)(C)C)c1c(O3)cccc1.C(Cl)Cl.[Mo]123(=O)(=O)[N](=Cc4c(O1)cccc4)[C@@H](C(=O)NC(C)(C)C)[C@@H]([NH]2CC(=O)NC(C)(C)C)c1c(O3)cccc1.C(Cl)Cl
• Title of publication: Templated C-C and C-N Bond Formation Facilitated by a Molybdenum(VI) Metal Center.
• Authors of publication: Zwettler, Niklas; Dupé, Antoine; Schachner, Jörg A; Belaj, Ferdinand; Mösch-Zanetti, Nadia C
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 24
• Pages of publication: 11969 - 11976
• a: 10.316 ± 0.0006 Å
• b: 11.3022 ± 0.0006 Å
• c: 14.628 ± 0.0008 Å
• α: 109.592 ± 0.0015°
• β: 99.3122 ± 0.0019°
• γ: 100.642 ± 0.0017°
• Cell volume: 1532.35 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No