Information card for entry 7216585

Structure parameters

• Formula: C8 H20 N6 Ni S2
• Calculated formula: C8 H20 N6 Ni S2
• SMILES: C1(=N[N]([Ni]2(SC(=N[N]2(C)C)NC)S1)(C)C)NC
• 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: 5.6675 ± 0.0004 Å
• b: 7.6228 ± 0.0007 Å
• c: 8.0307 ± 0.0007 Å
• α: 91.356 ± 0.005°
• β: 94.19 ± 0.005°
• γ: 96.79 ± 0.005°
• Cell volume: 343.41 ± 0.05 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No