Information card for entry 7128991

Structure parameters

• Formula: C15 H16 N3 Ni O3.5 S
• Calculated formula: C15 H16 N3 Ni O3.5 S
• SMILES: [Ni]123Oc4c(C=[N]3CCN2S(=O)(=O)c2c([NH2]1)cccc2)cccc4.O
• 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: 11.9552 ± 0.0009 Å
• b: 12.176 ± 0.0009 Å
• c: 12.797 ± 0.0009 Å
• α: 98.838 ± 0.004°
• β: 112.789 ± 0.004°
• γ: 108.273 ± 0.004°
• Cell volume: 1548.2 ± 0.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No