Information card for entry 7128992

Structure parameters

• Formula: C31 H30 Cl2 Cu N6 O7 S2
• Calculated formula: C31 H30 Cl2 Cu N6 O7 S2
• 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: 10.967 ± 0.002 Å
• b: 14.103 ± 0.003 Å
• c: 21.624 ± 0.004 Å
• α: 90°
• β: 104.421 ± 0.002°
• γ: 90°
• Cell volume: 3239.2 ± 1.1 ų
• Cell temperature: 112 ± 2 K
• Ambient diffraction temperature: 112 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No