Information card for entry 2013965

Structure parameters

• Common name: [Ni(Me~2~fupy)~4~(NCS)~2~].6.6H~2~O
• Chemical name: tetrakis(2,3-dimethylfuro[3,2-c]pyridine)bis(isothiocyanato)nickel(II) 6.6-hydrate
• Formula: C38 H49.2 N6 Ni O10.6 S2
• Calculated formula: C38 H36 N6 Ni O4 S2
• SMILES: [Ni](N=C=S)(N=C=S)([n]1ccc2c(c(c(C)o2)C)c1)([n]1ccc2c(c(c(C)o2)C)c1)([n]1ccc2oc(C)c(C)c2c1)[n]1ccc2oc(C)c(C)c2c1
• Title of publication: Two furopyridine complexes of nickel(II) isothiocyanate
• Authors of publication: Miklovič, Jozef; Krutošíková, Alžbeta; Baran, Peter
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: m227 - m230
• a: 9.1663 ± 0.001 Å
• b: 10.5562 ± 0.0011 Å
• c: 12.1745 ± 0.0013 Å
• α: 79.863 ± 0.002°
• β: 79.03 ± 0.002°
• γ: 74.521 ± 0.002°
• Cell volume: 1104.7 ± 0.2 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 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: 0.0706
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1356
• Weighted residual factors for all reflections included in the refinement: 0.1516
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No