Information card for entry 2020397

Structure parameters

• Chemical name: Bis{μ~2~-[(2-hydroxyphenyl)formamido](propanamidomethanethioyl)azanido}bis[(4,4'-bipyridine)nitratocadmium(II)] dihydrate
• Formula: C42 H44 Cd2 N12 O14 S2
• Calculated formula: C42 H44 Cd2 N12 O14 S2
• SMILES: c1(ccccc1C1N[N]2=C3NC(=[O][Cd]2([n]2ccc(cc2)c2ccncc2)([O]=1)(ON(=O)=O)SC1=[N]2NC(c4c(cccc4)O)=[O][Cd]2(S3)([n]2ccc(cc2)c2ccncc2)([O]=C(N1)CC)ON(=O)=O)CC)O.O.O
• Title of publication: Syntheses and structures of discrete copper(II) and cadmium(II) supramolecular complexes based on 1,4-diacylthiosemicarbazone ligands
• Authors of publication: Jiao, Chen; Zhang, Si-Si; Li, Zuo-Yin; Liu, Jian-Jun; Lin, Mei-Jin; Huang, Chang-Cang
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 2
• Pages of publication: 119 - 123
• a: 9.959 ± 0.002 Å
• b: 10.531 ± 0.002 Å
• c: 12.617 ± 0.003 Å
• α: 81.35 ± 0.03°
• β: 82.13 ± 0.03°
• γ: 65.6 ± 0.03°
• Cell volume: 1187.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.0708
• Goodness-of-fit parameter for all reflections included in the refinement: 0.857
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes