Information card for entry 7054644

Structure parameters

• Formula: C22 H40 Cl4 N4 O2
• Calculated formula: C22 H40 Cl4 N4 O2
• SMILES: [NH2+]1CCC[NH2+]Cc2cccc(c2)C[NH2+]CCC[NH2+]Cc2cccc(c2)C1.O.[Cl-].[Cl-].O.[Cl-].[Cl-]
• Title of publication: Synthesis, characterization and crystal structures of mono and dinuclear macrocyclic cobalt(ii) complexes with a new tetraaza m-xylyl-based macrocyclic ligand
• Authors of publication: Khandar, Ali Akbar; Kirschbaum, Kristin; Abedi, Marjan; Mock, Kristi; Tracy, Greg; Spasojevic, Vojislav; Hosseini-Yazdi, Seyed Abolfazl
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 4
• Pages of publication: 2822
• a: 7.9236 ± 0.0012 Å
• b: 10.168 ± 0.0017 Å
• c: 10.2931 ± 0.0018 Å
• α: 62.925 ± 0.003°
• β: 67.443 ± 0.003°
• γ: 69.428 ± 0.004°
• Cell volume: 665.97 ± 0.19 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.0411
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No