Information card for entry 7117988

Structure parameters

• Chemical name: 1_200K
• Formula: C46 N6 Ni2 O2 S10
• Calculated formula: C46 N6 Ni2 O2 S10
• SMILES: c12c(S[Ni]3(SC4=C(S3)S[Ni]3(S4)Sc4c(S3)nccn4)S2)nccn1.C(CCC)[N+](CCCC)(CCCC)CCCC.CS(C)=O.C(CCC)[N+](CCCC)(CCCC)CCCC.CS(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: 10.7705 ± 0.0017 Å
• b: 19.924 ± 0.003 Å
• c: 13.848 ± 0.002 Å
• α: 90°
• β: 96.499 ± 0.007°
• γ: 90°
• Cell volume: 2952.6 ± 0.8 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.1762
• Residual factor for significantly intense reflections: 0.0902
• Weighted residual factors for significantly intense reflections: 0.2462
• Weighted residual factors for all reflections included in the refinement: 0.2933
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.6996 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No