Information card for entry 1568803

Structure parameters

• Chemical name: [(NDipp)2(CMe)2(C5H3N)]Co(CCH)
• Formula: C35 H44 Co N3
• Calculated formula: C35 H44 Co N3
• SMILES: [Co]12([N](=C(c3[n]2c(C(=[N]1c1c(cccc1C(C)C)C(C)C)C)ccc3)C)c1c(cccc1C(C)C)C(C)C)C#C
• Title of publication: Putting cyaphide in its place: determining the donor/acceptor properties of the κC-cyaphido ligand
• Authors of publication: Yang, Eric S.; Combey, Emma; Goicoechea, Jose M.
• Journal of publication: Chemical Science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 17
• Pages of publication: 4627 - 4632
• a: 8.4705 ± 0.0001 Å
• b: 17.9094 ± 0.0003 Å
• c: 20.2338 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3069.5 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No