Information card for entry 7128999

Structure parameters

• Formula: C23 H29 N3 Ni O4 S
• Calculated formula: C23 H29 N3 Ni O4 S
• SMILES: [Ni]123[N](CCN3S(=O)(=O)c3c([N]2=O)cccc3)=Cc2cc(cc(c2O1)C(C)(C)C)C(C)(C)C
• Title of publication: Intramolecular H-bond stabilization of a primary hydroxylamine in salen-type metal complexes.
• Authors of publication: Singh, Hardeep; MacKay, Alyson; Sheibany, Nooshin; Chen, Fei; Mosser, Maëlle; Rouet, Pierre-Étienne; Rousseau, Frédéric; Askari, Mohammad S.; Ottenwaelder, Xavier
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 80
• Pages of publication: 10403 - 10406
• a: 16.3521 ± 0.0012 Å
• b: 12.6368 ± 0.0009 Å
• c: 11.7356 ± 0.0009 Å
• α: 90°
• β: 106.319 ± 0.004°
• γ: 90°
• Cell volume: 2327.3 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0401
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No