Information card for entry 2312065

Structure parameters

• Chemical name: Bis(<i>N</i>,<i>N</i>-diethyl-4-methyl-4-piperazine-1-carboxamide) tetrakis(isothiocyanto-κ<i>N</i>)cobalt(II)
• Formula: C24 H44 Co N10 O2 S4
• Calculated formula: C24 H44 Co N10 O2 S4
• SMILES: [Co](N=C=S)(N=C=S)(N=C=S)N=C=S.O=C(N1CC[NH+](CC1)C)N(CC)CC.O=C(N1CC[NH+](CC1)C)N(CC)CC
• Title of publication: Bis(<i>N</i>,<i>N</i>-diethyl-4-methyl-4-piperazine-1-carboxamide) tetra-kis-(iso-thio-cyanato-κ<i>N</i>)-cobalt(II), a model compound for the blue color developed in the Scott test.
• Authors of publication: Oliver, Allen G.; Lockwood, Tracy-Lynn E; Zinna, Jessica; Lieberman, Marya
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: Pt 3
• Pages of publication: 163 - 166
• a: 17.915 ± 0.002 Å
• b: 9.8192 ± 0.0013 Å
• c: 19.954 ± 0.003 Å
• α: 90°
• β: 91.15 ± 0.002°
• γ: 90°
• Cell volume: 3509.4 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0643
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes