Information card for entry 2200939

Structure parameters

• Formula: C62 H58 Ca N4 O14 Zn2
• Calculated formula: C62 H58 Ca N4 O14 Zn2
• SMILES: c1ccc(c[n]1[Zn](OC(=[O][Ca]1234[O]=C(O[Zn]([n]5cccc(c5)C(=O)N(CC)CC)(OC(=[O]1)c1ccccc1)OC(=[O]2)c1ccccc1)c1ccccc1)c1ccccc1)(OC(=[O]3)c1ccccc1)OC(=[O]4)c1ccccc1)C(=O)N(CC)CC
• Title of publication: A linear trinuclear CaZn~2~ complex with bridging benzoate ligands
• Authors of publication: Necefoglu, Hacali; Clegg, William; Scott, Andrew J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 3
• Pages of publication: m123 - m124
• a: 16.347 ± 0.002 Å
• b: 10.7691 ± 0.0013 Å
• c: 17.647 ± 0.002 Å
• α: 90°
• β: 107.207 ± 0.003°
• γ: 90°
• Cell volume: 2967.6 ± 0.6 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 6
• 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: 0.0519
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes