Information card for entry 7117986

Structure parameters

• Chemical name: 1_100K
• Formula: C46 N6 Ni2 O2 S10
• Calculated formula: C46 N6 Ni2 O2 S10
• SMILES: c12S[Ni]3(Sc1nccn2)SC1=C(S3)S[Ni]2(Sc3c(nccn3)S2)S1.C([N+](CCCC)(CCCC)CCCC)CCC.S(C)(C)=O.C([N+](CCCC)(CCCC)CCCC)CCC.S(C)(C)=O
• Title of publication: A compact planar low-energy-gap molecule with a donor-acceptor-donor nature based on a bimetal dithiolene complex
• Authors of publication: Mikihiro Hayashi; Kazuya Otsubo; Tatsuhisa Kato; Kunihisa Sugimoto; Akihiko Fujiwara; Hiroshi Kitagawa
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 15796
• a: 10.895 ± 0.003 Å
• b: 19.189 ± 0.005 Å
• c: 13.957 ± 0.004 Å
• α: 90°
• β: 94.674 ± 0.007°
• γ: 90°
• Cell volume: 2908.2 ± 1.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1186
• Residual factor for significantly intense reflections: 0.0878
• Weighted residual factors for significantly intense reflections: 0.2259
• Weighted residual factors for all reflections included in the refinement: 0.2485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.6996 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No