Information card for entry 7226113

Structure parameters

• Formula: C30 H32 N3 Ni O4 P S
• Calculated formula: C30 H32 N3 Ni O4 P S
• SMILES: [Ni]12([N](N=C(S1)N)=Cc1cc(cc(c1O2)C=O)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1.OC.OC
• Title of publication: Facile high-yield synthesis of unsymmetric end-off compartmental double Schiff-base ligands: easy access to mononuclear precursor and unsymmetric dinuclear complexes
• Authors of publication: Schmidt, Markus; Görls, Helmar; Plass, Winfried
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 14.831 ± 0.0006 Å
• b: 7.6772 ± 0.0003 Å
• c: 25.8278 ± 0.0009 Å
• α: 90°
• β: 93.346 ± 0.001°
• γ: 90°
• Cell volume: 2935.75 ± 0.19 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.0591
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No