Information card for entry 4119725

Structure parameters

• Formula: C15 H21 Co N14 O6 P S
• Calculated formula: C15 H21 Co N14 O6 P S
• SMILES: [Co]12345[N](N(P(=S)(N([N]1=Cc1[n]4c[nH]c1)C)N([N]2=Cc1[n]5c[nH]c1)C)C)=Cc1[n]3c[nH]c1.O=N(=O)[O-].O=N(=O)[O-]
• Title of publication: Mononuclear Single-Molecule Magnets: Tailoring the Magnetic Anisotropy of First-Row Transition-Metal Complexes
• Authors of publication: Silvia Gomez-Coca; Eduard Cremades; Núria Aliaga-Alcalde; Eliseo Ruiz
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 7010 - 7018
• a: 13.401 ± 0.006 Å
• b: 17.773 ± 0.005 Å
• c: 31.138 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7416 ± 5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0963
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 0.821
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No