Information card for entry 7012435

Structure parameters

• Formula: C26 H30 Cl2 N4 O2 Zn2
• Calculated formula: C26 H30 Cl2 N4 O2 Zn2
• SMILES: C1(C)=[N]2CC[N]3[Zn]42(Cl)[O]2c5c1cc(cc5C(=[N]1CC[N]5=C(c6c(c(cc(c6)C)C=3C)[O]4[Zn]215Cl)C)C)C
• Title of publication: Synthesis and structure of mononuclear and binuclear zinc(ii) compartmental macrocyclic complexes
• Authors of publication: Atkins, Andrew J.; Black, Daniel; Finn, Rachel L.; Marin-Becerra, Armando; Blake, Alexander J.; Ruiz-Ramirez, Lena; Li, Wan-Sheung; Schröder, Martin
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 9
• Pages of publication: 1730
• a: 7.352 ± 0.004 Å
• b: 17.66 ± 0.009 Å
• c: 9.967 ± 0.005 Å
• α: 90°
• β: 104.74 ± 0.02°
• γ: 90°
• Cell volume: 1251.5 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0255
• Residual factor for significantly intense reflections: 0.0216
• Weighted residual factors for significantly intense reflections: 0.0538
• Weighted residual factors for all reflections included in the refinement: 0.0563
• 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: No
• Has Fobs: No