Information card for entry 7042511

Structure parameters

• Formula: C28 H38 Cd Cl N5 Ni O6 S
• Calculated formula: C28 H38 Cd Cl N5 Ni O6 S
• SMILES: [Cd]123(N=C=S)(Cl)[O]4[Ni]56([N](=Cc7c4c([O]1CC)ccc7)CCC[N]5=Cc1cccc([O]2CC)c1[O]36)([O]=CN(C)C)[O]=CN(C)C
• Title of publication: Estimation of conventional C-Hπ (arene), unconventional C-Hπ (chelate) and C-Hπ (thiocyanate) interactions in hetero-nuclear nickel(ii)-cadmium(ii) complexes with a compartmental Schiff base.
• Authors of publication: Roy, Sourav; Drew, Michael G. B.; Bauzá, Antonio; Frontera, Antonio; Chattopadhyay, Shouvik
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 16
• Pages of publication: 5384 - 5397
• a: 12.8958 ± 0.0005 Å
• b: 15.5589 ± 0.0004 Å
• c: 16.5707 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3324.82 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No