Information card for entry 4308357

Structure parameters

• Formula: C22 H32 Cl3 Co N4 O10
• Calculated formula: C19 H26 Cl3 Co N4 O9
• SMILES: Cl(=O)(=O)(=O)[O-].[Co]1234(Cl)[OH]C5CC[N]1(Cc1[n]2cccc1)CC[N]3(CC5)Cc1[n]4cccc1.Cl(=O)(=O)(=O)[O-]
• Title of publication: Facile C‒H Bond Activation: Synthesis of the N4C Donor Set Pentadentate Ligand 1,4-Bis(2-pyridylmethyl)-1,4-diazacyclononane (dmpdacn) and a Structural Study of Its Alkyl‒Cobalt(III) Complex [Co(dmpdacn-C)(OH2)](ClO4)2·H2O and Its Hydroxylated Derivative [Co(dmpdacnOH-O)Cl](ClO4)2·C3H6O
• Authors of publication: Zhou, Xiangting; Day, Anthony I.; Edwards, Alison J.; Willis, Anthony C.; Jackson, W. Gregory
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Journal issue: 2
• Pages of publication: 452 - 460
• a: 12.7833 ± 0.0001 Å
• b: 11.6372 ± 0.0001 Å
• c: 18.5013 ± 0.0002 Å
• α: 90°
• β: 102.831 ± 0.0004°
• γ: 90°
• Cell volume: 2683.56 ± 0.04 ų
• Cell temperature: 200 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for all reflections included in the refinement: 0.0475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0678
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No