Information card for entry 7031165

Structure parameters

• Formula: C27 H36 Cl2 N6 O8 Zn
• Calculated formula: C27 H36 Cl2 N6 O8 Zn
• SMILES: C1c2cccc[n]2[Zn]2345[N]1(C)C1CC(CC(C1)[N]2(Cc1cccc[n]41)C)[N]3(Cc1cccc[n]51)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Steric effects caused by N-alkylation of the tripodal chelator N,N′,N″-tris(2-pyridylmethyl)-cis,cis-1,3,5-triaminocyclohexane (tachpyr): structural and electronic properties of the Mn(ii), Co(ii), Ni(ii), Cu(ii) and Zn(ii) complexes
• Authors of publication: Park, Gyungse; Przyborowska, Ann M.; Ye, Neng; Tsoupas, Nicole M.; Bauer, Cary B.; Broker, Grant A.; Rogers, Robin D.; Brechbiel, Martin W.; Planalp, Roy P.
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 3
• Pages of publication: 318
• a: 11.2593 ± 0.0002 Å
• b: 11.2593 ± 0.0002 Å
• c: 13.575 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1490.37 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 159
• Hermann-Mauguin space group symbol: P 3 1 c
• Hall space group symbol: P 3 -2c
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for all reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.0542
• Goodness-of-fit parameter for all reflections: 0.985
• Goodness-of-fit parameter for significantly intense reflections: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No