Information card for entry 7215874

Structure parameters

• Formula: C70 H70 Cd2 N14 O2 S8
• Calculated formula: C70 H70 Cd2 N14 O2 S8
• SMILES: C(=O)N(C)C.C1(=[S][Cd]23(S1)[S]=C(N(Cc1ccc[n](c1)[Cd]14([S]=C(N(Cc5cccnc5)Cc5c[nH]c6ccccc56)S1)[S]=C(N(Cc1ccc[n]3c1)Cc1c[nH]c3ccccc13)S4)Cc1c[nH]c3ccccc13)S2)N(Cc1cccnc1)Cc1c[nH]c2ccccc12.C(=O)N(C)C
• Title of publication: Influence of ligand environments on the structures and luminescence properties of homoleptic cadmium(ii) pyridyl functionalized dithiocarbamates
• Authors of publication: Kumar, Vinod; Singh, Vikram; Gupta, Ajit N.; Manar, Krishna K.; Drew, Michael. G. B.; Singh, Nanhai
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 29
• Pages of publication: 6765
• a: 12.3203 ± 0.0018 Å
• b: 12.758 ± 0.002 Å
• c: 13.4692 ± 0.0019 Å
• α: 109.13 ± 0.016°
• β: 96.998 ± 0.012°
• γ: 107.782 ± 0.015°
• Cell volume: 1845.8 ± 0.6 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: 0.1033
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1452
• Weighted residual factors for all reflections included in the refinement: 0.1672
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No