Information card for entry 7216586

Structure parameters

• Formula: C10 H24 N6 Ni S2
• Calculated formula: C10 H24 N6 Ni S2
• SMILES: C[N]1([Ni]2(SC(=N1)NCC)[N](C)(C)N=C(NCC)S2)C
• 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: 26.901 ± 0.006 Å
• b: 26.901 ± 0.006 Å
• c: 5.7535 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3605.8 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.211
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No