Information card for entry 2019991

Structure parameters

• Chemical name: <i>catena</i>-Poly[1-carboxymethyl-4-(dimethylamino)pyridinium [cadmium(II)-tri-μ-thiocyanato-κ^4^<i>N</i>:<i>S</i>;κ^2^<i>S</i>:<i>N</i>] [[[4-(dimethylamino)pyridinium-1-acetate-κ^2^<i>O</i>,<i>O</i>]cadmium(II)]-di-μ-thiocyanato-κ^2^<i>N</i>:<i>S</i>;κ^2^<i>S</i>:<i>N</i>]]
• Formula: C23 H25 Cd2 N9 O4 S5
• Calculated formula: C23 H25 Cd2 N9 O4 S5
• SMILES: [Cd]1([O]=C(O1)C[n+]1ccc(N(C)C)cc1)(SC#[N]1)SC#[N][Cd]12([O]=C(O2)C[n+]1ccc(N(C)C)cc1)(SC#N)(SC#N).[Cd](SC#[N]1)(SC#[N]2)SC#[N][Cd]12(SC#N)(SC#N)SC#N.O=C(O)C[n+]1ccc(N(C)C)cc1.O=C(O)C[n+]1ccc(N(C)C)cc1
• Title of publication: A one-dimensional Cd^II^ coordination polymer constructed from 4-(dimethylamino)pyridinium-1-acetate ligands and thiocyanate coordination bridges
• Authors of publication: Wang, Hui-Ting; Zhou, Lin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 7
• a: 10.04 ± 0.002 Å
• b: 29.5 ± 0.006 Å
• c: 10.966 ± 0.002 Å
• α: 90°
• β: 94.58 ± 0.03°
• γ: 90°
• Cell volume: 3237.5 ± 1.1 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: 0.1534
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes