Information card for entry 4083756

Structure parameters

• Common name: cmpd15
• Chemical name: cmpd15
• Formula: C21 H35 Mo N3 O
• Calculated formula: C21 H35 Mo N3 O
• SMILES: [Mo]12345(C#[O])([N]#CC)([N](=C(N1C(C)C)C)C(C)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: Catalytic Production of Isocyanates via Orthogonal Atom and Group Transfers Employing a Shared Formal Group 6 M(II)/M(IV) Redox Cycle
• Authors of publication: Yonke, Brendan L.; Reeds, Jonathan P.; Fontaine, Philip P.; Zavalij, Peter Y.; Sita, Lawrence R.
• Journal of publication: Organometallics
• Year of publication: 2014
• Pages of publication: 140626135101001
• a: 14.5544 ± 0.0006 Å
• b: 15.7135 ± 0.0006 Å
• c: 19.3095 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4416.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0237
• Residual factor for significantly intense reflections: 0.02
• Weighted residual factors for significantly intense reflections: 0.0437
• Weighted residual factors for all reflections included in the refinement: 0.045
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No