Information card for entry 4302235

Structure parameters

• Formula: C90 H127 Cl3 N14 Na4 O45 Zn8
• Calculated formula: C90 H127 Cl3 N14 Na4 O45 Zn8
• SMILES: [Zn]12345[O]=C6[O]1[Zn]178([OH]9[Zn]%10%11%12[O]4C(C[N]3(Cc3c(C(=O)O2)cccc3)CC2[NH]5[Zn]39[OH]4[Zn]59%13([O]=2)[O]2[Zn]%14%15%16([O]=C2c2ccccc2C[N]5(CC(O9)C[N]2=Cc5ccccc5C2=O)CC(=O)N%13)OC(=O)c2ccccc2C[N]%14(CC2[O]%15[Zn]594[N](C2)(Cc2ccccc2C(=O)O5)CC(=O)[NH]9)CC([NH]3%16)=[O]8)C[N]%10(Cc2ccccc2C(=O)O%11)CC(=O)N%12)[N](Cc2c6cccc2)(CC(O1)C[N]1=Cc2ccccc2C1=O)CC(=O)N7.[Zn](Cl)(Cl)(Cl)O.[Na+].[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.OC.OC
• Title of publication: Synthesis and Characterization of New Mono- and Heptazinc Complexes with Unusual Amide Coordination Modes
• Authors of publication: Manindranath Bera; Ghezai T. Musie; Douglas R. Powell
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 4625 - 4627
• a: 18.482 ± 0.002 Å
• b: 37.887 ± 0.005 Å
• c: 17.466 ± 0.002 Å
• α: 90°
• β: 113.341 ± 0.005°
• γ: 90°
• Cell volume: 11229 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0608
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1584
• Weighted residual factors for all reflections included in the refinement: 0.1614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No