Information card for entry 4336061

Structure parameters

• Formula: C18 H32 N2 Ni O4 S2
• Calculated formula: C18 H32 N2 Ni O4 S2
• SMILES: C(=N[Ni](N=C=S)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1)=S
• Title of publication: First Row Transition Metal(II) Thiocyanate Complexes, and Formation of 1-, 2-, and 3-Dimensional Extended Network Structures of M(NCS)2(Solvent)2 (M = Cr, Mn, Co) Composition
• Authors of publication: Endrit Shurdha; Curtis E. Moore; Arnold L. Rheingold; Saul H. Lapidus; Peter W. Stephens; Atta M. Arif; Joel S. Miller
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 10583 - 10594
• a: 14.9647 ± 0.0008 Å
• b: 9.9927 ± 0.0005 Å
• c: 15.9621 ± 0.0008 Å
• α: 90°
• β: 112.014 ± 0.001°
• γ: 90°
• Cell volume: 2212.9 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0386
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.0769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No