Information card for entry 1512740

Structure parameters

• Formula: C36 H32 Cd N6 Ni2 O4 S2
• Calculated formula: C36 H32 Cd N6 Ni2 O4 S2
• SMILES: [Ni]123[O]4[Cd]5([O]3c3ccccc3C=[N]2CCC[N]1=Cc1c4cccc1)([O]1[Ni]23[N](=Cc4c1cccc4)CCC[N]2=Cc1ccccc1[O]53)(N=C=S)N=C=S
• Title of publication: Hetero-metallic trinuclear nickel(II)-cadmium(II) complexes of a salicylaldimine ligand with thiocyanate, cyanate and azide ions: Isolation of a pair of polymorphs with thiocyanate ion
• Authors of publication: Lakshmi Kanta Das; Michael G.B. Drew; Ashutosh Ghosh
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2012
• Journal volume: 393
• Pages of publication: 247 - 254
• a: 13.3489 ± 0.0011 Å
• b: 11.8017 ± 0.001 Å
• c: 21.7504 ± 0.0019 Å
• α: 90°
• β: 92.174 ± 0.008°
• γ: 90°
• Cell volume: 3424.1 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0946
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1308
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No