Information card for entry 2235321

Structure parameters

• Chemical name: Bis{<i>N</i>^2^,<i>N</i>^6^-bis[(pyridin-3-yl)methyl]pyridine-2,6- dicarboxamide-κ<i>N</i>}bis(methanol- κ<i>O</i>)bis(thiocyanato-κ<i>N</i>)cobalt(II)
• Formula: C42 H42 Co N12 O6 S2
• Calculated formula: C42 H42 Co N12 O6 S2
• SMILES: C(c1c[n](ccc1)[Co]([n]1cc(CNC(=O)c2cccc(C(=O)NCc3cccnc3)n2)ccc1)(N=C=S)(N=C=S)([OH]C)[OH]C)NC(=O)c1cccc(C(=O)NCc2cccnc2)n1
• Title of publication: Bis{<i>N</i>^2^,<i>N</i>^6^-bis[(pyridin-3-yl)methyl]pyridine-2,6-dicarboxamide-κ<i>N</i>}bis(methanol-κ<i>O</i>)bis(thiocyanato-κ<i>N</i>)cobalt(II)
• Authors of publication: Yang, Guang-Rui; Ren, Juan; Li, Guo-Ting
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: m765
• a: 9.6728 ± 0.0019 Å
• b: 17.631 ± 0.004 Å
• c: 13.041 ± 0.003 Å
• α: 90°
• β: 100.13 ± 0.03°
• γ: 90°
• Cell volume: 2189.4 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0625
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes