Information card for entry 2020757

Structure parameters

• Chemical name: Chlorido(1,4,8,11-tetramethyl-1,4,8,11-tetraazacyclotetradecane-κ^4^<i>N</i>)cobalt(II) chloride dihydrate
• Formula: C14 H36 Cl2 Co N4 O2
• Calculated formula: C14 H36 Cl2 Co N4 O2
• SMILES: Cl[Co]123[N]4(CCC[N]1(CC[N]2(CCC[N]3(CC4)C)C)C)C.[Cl-].O.O
• Title of publication: Crystal structure and spectroscopic characterization of a cobalt(II) tetraazamacrocycle: completing a series of first-row transition-metal complexes
• Authors of publication: Van Heuvelen, Katherine M.; Lee, Isabell; Arriola, Katherine; Griffin, Rilke; Ye, Christopher; Takase, Michael K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 8
• a: 8.2864 ± 0.0008 Å
• b: 17.0679 ± 0.0016 Å
• c: 13.9733 ± 0.0014 Å
• α: 90°
• β: 90.735 ± 0.004°
• γ: 90°
• Cell volume: 1976.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.061
• Weighted residual factors for all reflections included in the refinement: 0.0655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes