Information card for entry 7031163

Structure parameters

• Formula: C29 H39 Cl2 N7 Ni O8
• Calculated formula: C29 H39 Cl2 N7 Ni O8
• SMILES: [Ni]12345[N](C6CC([N]1(Cc1[n]4cccc1)C)CC([N]2(Cc1[n]5cccc1)C)C6)(Cc1[n]3cccc1)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC
• 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: 9.9925 ± 0.0007 Å
• b: 10.2145 ± 0.0007 Å
• c: 18.1508 ± 0.0013 Å
• α: 75.553 ± 0.001°
• β: 86.028 ± 0.001°
• γ: 61.606 ± 0.001°
• Cell volume: 1575.56 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1249
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for all reflections: 0.1465
• Weighted residual factors for significantly intense reflections: 0.1125
• Goodness-of-fit parameter for all reflections: 1.051
• Goodness-of-fit parameter for significantly intense reflections: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No