Information card for entry 7224957

Structure parameters

• Formula: C38 H40 Cd3 N6 O14
• Calculated formula: C38 H40 Cd3 N6 O14
• SMILES: [Cd]1234([O]5[Cd]6789(ON(=[O]6)=O)[N](=Cc6c5c(ccc6)OC)CCC[N]7=Cc5cccc(c5[O]49)[O]38C)[O]3[Cd]456(ON(=[O]4)=O)[N](CCC[N]5=Cc4cccc(c4[O]26)[O]1C)=Cc1c3c(OC)ccc1
• Title of publication: Exploration of unconventional π‒hole and C‒H⋯H‒C types of supramolecular interactions in a trinuclear Cd(ii) and a heteronuclear Cd(ii)‒Ni(ii) complex and experimental evidence for preferential site selection of the ligand by 3d and 4d metal ions
• Authors of publication: Banerjee, Saikat; Bauzá, Antonio; Frontera, Antonio; Saha, Amrita
• Journal of publication: RSC Adv.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 45
• Pages of publication: 39376
• a: 20.0254 ± 0.0006 Å
• b: 8.8925 ± 0.0002 Å
• c: 23.9742 ± 0.0006 Å
• α: 90°
• β: 100.745 ± 0.001°
• γ: 90°
• Cell volume: 4194.37 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0321
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0614
• Weighted residual factors for all reflections included in the refinement: 0.0725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No