Information card for entry 7033346

Structure parameters

• Formula: C28 H60 N6 Ni2 O10
• Calculated formula: C28 H60 N6 Ni2 O10
• SMILES: C1CC[NH]2CCC[N]3([Ni]2([NH]1CCC3)([OH2])(OC(=O)C)OC(=O)C)CC[N]12CCC[NH]3CCC[NH](CCC1)[Ni]23([OH2])(OC(=O)C)OC(=O)C
• Title of publication: Mono- and dinuclear metal complexes containing the 1,5,9-triazacyclododecane ([12]aneN3) unit and their interaction with DNA.
• Authors of publication: Medina-Molner, Alfredo; Rohner, Melanie; Pandiarajan, Devaraj; Spingler, Bernhard
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 8
• Pages of publication: 3664 - 3672
• a: 8.6958 ± 0.0013 Å
• b: 8.7403 ± 0.0013 Å
• c: 12.3998 ± 0.0019 Å
• α: 102.06 ± 0.018°
• β: 105.113 ± 0.018°
• γ: 94.828 ± 0.018°
• Cell volume: 880.1 ± 0.3 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0437
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No