Information card for entry 7216582

Structure parameters

• Formula: C2 H8 N6 Ni S2
• Calculated formula: C2 H8 N6 Ni S2
• SMILES: C1(=N[NH2][Ni]2(S1)[NH2]N=C(N)S2)N
• Title of publication: Structural manipulation through selective substitution of hydrogen bonding groups: the supramolecular structures of bis(thiosemicarbazidato)nickel complexes
• Authors of publication: Burrows, Andrew D.; Harrington, Ross W.; Mahon, Mary F.; Teat, Simon J.
• Journal of publication: CrystEngComm
• Year of publication: 2002
• Journal volume: 4
• Journal issue: 89
• Pages of publication: 539
• a: 6.057 ± 0.002 Å
• b: 6.941 ± 0.001 Å
• c: 9.381 ± 0.001 Å
• α: 90°
• β: 94.5 ± 0.02°
• γ: 90°
• Cell volume: 393.18 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No