Information card for entry 4083754

Structure parameters

• Common name: cmpd13
• Chemical name: cmpd13
• Formula: C23 H41 N3 O2 Si W
• Calculated formula: C23 H41 N3 O2 Si W
• SMILES: [W]123456(C#[O])([C](=O)=[N]1[Si](C)(C)C)([N](=C(N2C(C)C)C)C(C)C)[c]1([c]3([c]4([c]5([c]61C)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: 9.8927 ± 0.0007 Å
• b: 18.1845 ± 0.0013 Å
• c: 14.2939 ± 0.001 Å
• α: 90°
• β: 92.2889 ± 0.001°
• γ: 90°
• Cell volume: 2569.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0214
• Residual factor for significantly intense reflections: 0.0182
• Weighted residual factors for significantly intense reflections: 0.0382
• Weighted residual factors for all reflections included in the refinement: 0.0391
• 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