Information card for entry 1512737

Structure parameters

• Common name: (NH)2sal
• Formula: C20 H26 N2 O2
• Calculated formula: C20 H26 N2 O2
• SMILES: Oc1c(CN[C@H]2[C@H](NCc3c(O)cccc3)CCCC2)cccc1
• Title of publication: Redox chemistry of copper complexes with various salen type ligands
• Authors of publication: Katharina Butsch; Thomas Gunther; Axel Klein; Kathrin Stirnat; Albrecht Berkessel; Jorg Neudorfl
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2012
• Journal volume: 393
• Pages of publication: 237 - 246
• a: 9.9449 ± 0.0004 Å
• b: 10.3521 ± 0.0006 Å
• c: 17.5131 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1802.98 ± 0.17 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0531
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No