Information card for entry 1561281

Structure parameters

• Formula: C13 H18 Cd Cl N5 S3
• Calculated formula: C13 H18 Cd Cl N5 S3
• SMILES: [Cd](Cl)(N=C=S)([S]=C1N(C=CN1CCCCN1C(N(C=C1)C)=S)C)[S]=C1N(C=CN1CCCCN1C(N(C=C1)C)=[S][Cd](Cl)N=C=S)C
• Title of publication: Selective high capacity adsorption of Congo red, luminescence and antibacterial assessment of two new cadmium(II) coordination polymers
• Authors of publication: Beheshti, Azizolla; Nozarian, Kimia; Ghamari, Narges; Mayer, Peter; Motamedi, Hossein
• Journal of publication: Journal of Solid State Chemistry
• Year of publication: 2018
• Journal volume: 258
• Pages of publication: 618 - 627
• a: 12.8031 ± 0.0004 Å
• b: 12.2629 ± 0.0004 Å
• c: 12.4809 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1959.54 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0262
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for significantly intense reflections: 0.0545
• Weighted residual factors for all reflections included in the refinement: 0.0564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No