Information card for entry 4340239

Structure parameters

• Formula: C22 H14 N10 Ni2 S8
• Calculated formula: C22 H14 N10 Ni2 S8
• SMILES: [Ni]12(SC(=C(S2)C#N)C#N)SC(=C(S1)C#N)C#N.[Ni]12(SC(=C(S1)C#N)C#N)SC(=C(S2)C#N)C#N.[NH+]12CC[NH+](CC1)CC2
• Title of publication: Design of a magnetic bistability molecular system constructed by H-bonding and pi...pi-stacking interactions.
• Authors of publication: Ren, X. M.; Nishihara, S.; Akutagawa, T.; Noro, S.; Nakamura, T.
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 5
• Pages of publication: 2229 - 2234
• a: 6.3719 ± 0.0013 Å
• b: 15.013 ± 0.003 Å
• c: 15.016 ± 0.003 Å
• α: 89.88 ± 0.03°
• β: 82.23 ± 0.03°
• γ: 82.44 ± 0.03°
• Cell volume: 1410.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0325
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No