Information card for entry 4350388

Structure parameters

• Common name: Complex 12 (He), (NS2)Zn-OH-Zn(NS2)
• Formula: C64 H64 B2 Cl2 N12 O8 S4 Zn2
• Calculated formula: C67 H67 B2 Cl10 N12 O5 S4 Zn2
• SMILES: [Zn]12([S]=C3N([BH](n4[n]2c(cc4C)c2ccccc2)N2C(=[S]1)N(C=C2)c1c(cccc1C)C)C=CN3c1c(cccc1C)C)O[Zn]12[S]=C3N(c4c(cccc4C)C)C=CN3[BH](n3[n]2c(cc3C)c2ccccc2)N2C(=[S]1)N(C=C2)c1c(cccc1C)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.[O-]Cl(=O)(=O)=O
• Title of publication: Zn-OH2 and Zn-OH complexes with hydroborate-derived tripod ligands: a comprehensive study.
• Authors of publication: Ibrahim, Mohamed M.; Olmo, Cristina Pérez; Tekeste, Teame; Seebacher, Jan; He, Guosen; Maldonado Calvo, José A; Böhmerle, Karin; Steinfeld, Gunther; Brombacher, Horst; Vahrenkamp, Heinrich
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 18
• Pages of publication: 7493 - 7502
• a: 17.226 ± 0.003 Å
• b: 19.432 ± 0.003 Å
• c: 24.621 ± 0.004 Å
• α: 90°
• β: 99.099 ± 0.003°
• γ: 90°
• Cell volume: 8138 ± 2 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2344
• Residual factor for significantly intense reflections: 0.0996
• Weighted residual factors for significantly intense reflections: 0.2623
• Weighted residual factors for all reflections included in the refinement: 0.3696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No