Information card for entry 7706974

Structure parameters

• Formula: C13 H15 N9 Ni O2 S2
• Calculated formula: C13 H15 N9 Ni O2 S2
• SMILES: c1cc2C(C)=[N](NC(=O)N)[Ni]3([n]2c(c1)C(C)=[N]3NC(=O)N)(N=C=S)N=C=S
• Title of publication: Hepta-coordinated Ni(II) assemblies - structure and magnetic studies.
• Authors of publication: Reczyński, Mateusz; Akaki, Mitsuru; Fukuda, Takamitsu; Sawada, Yuya; Nishii, Kengo; Hagiwara, Masayuki; Nitek, Wojciech; Sieklucka, Barbara; Nowicka, Beata
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 15
• Pages of publication: 5251 - 5261
• a: 7.974 ± 0.006 Å
• b: 16.537 ± 0.013 Å
• c: 15.153 ± 0.012 Å
• α: 90°
• β: 101.96 ± 0.03°
• γ: 90°
• Cell volume: 1955 ± 3 ų
• Cell temperature: 118 ± 2 K
• Ambient diffraction temperature: 118 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0724
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No