Information card for entry 7035689

Structure parameters

• Formula: C30 H44 Cd N4 O8 P2 S4
• Calculated formula: C30 H44 Cd N4 O8 P2 S4
• SMILES: [Cd]12([S]=P(N=C(S1)Nc1c(cccc1)C(=O)OC)(OC(C)C)OC(C)C)[S]=P(N=C(S2)Nc1c(cccc1)C(=O)OC)(OC(C)C)OC(C)C
• Title of publication: Metal ion influences distortion of the ligand in the structure of [M{2-MeO(O)CC6H4NHC(S)NP(S)(OiPr)2}2] (M = Zn(II), Cd(II)) complexes: a driving force for intermolecular aggregation.
• Authors of publication: Safin, Damir A.; Babashkina, Maria G.; Bolte, Michael; Mitoraj, Mariusz P.; Klein, Axel
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 31
• Pages of publication: 14101 - 14109
• a: 9.7368 ± 0.0019 Å
• b: 10.046 ± 0.002 Å
• c: 21.882 ± 0.004 Å
• α: 97.42 ± 0.03°
• β: 99.37 ± 0.03°
• γ: 109.62 ± 0.03°
• Cell volume: 1949.9 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No