Information card for entry 4002018

Structure parameters

• Chemical name: 2,2-diphenyl-5-(1-methylsufanyl)-(4´-diethylaminobenzo[h])-6-aza-1,3-dioxa-6-en-2-stannacyclononen-4-one
• Formula: C28 H32 N2 O3 S Sn
• Calculated formula: C28 H32 N2 O3 S Sn
• SMILES: S(CC[C@@H]1[N]2[Sn](c3ccccc3)(Oc3c(ccc(N(CC)CC)c3)C=2)(OC1=O)c1ccccc1)C
• Title of publication: Second-Harmonic Generation within theP212121Space Group, in a Series of Chiral (Salicylaldiminato)tin Schiff Base Complexes
• Authors of publication: Rivera, José María; Reyes, Horacio; Cortés, Armando; Santillan, Rosa; Lacroix, Pascal G.; Lepetit, Christine; Nakatani, Keitaro; Farfán, Norberto
• Journal of publication: Chemistry of Materials
• Year of publication: 2006
• Journal volume: 18
• Journal issue: 5
• Pages of publication: 1174
• a: 9.9176 ± 0.0001 Å
• b: 13.6235 ± 0.0002 Å
• c: 20.3957 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2755.71 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0464
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.181
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No