Information card for entry 7117989

Structure parameters

• Chemical name: 1_250K
• Formula: C46 N6 Ni2 O2 S10
• Calculated formula: C46 N6 Ni2 O2 S10
• SMILES: C(CCC)[N+](CCCC)(CCCC)CCCC.c12c(S[Ni]3(S2)SC2=C(S3)S[Ni]3(S2)Sc2c(nccn2)S3)nccn1.CS(=O)C.C(CCC)[N+](CCCC)(CCCC)CCCC.CS(=O)C
• 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: 10.7047 ± 0.0015 Å
• b: 20.555 ± 0.003 Å
• c: 13.8324 ± 0.0019 Å
• α: 90°
• β: 98.106 ± 0.007°
• γ: 90°
• Cell volume: 3013.2 ± 0.7 ų
• Cell temperature: 250 K
• Ambient diffraction temperature: 250 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: 0.1949
• Residual factor for significantly intense reflections: 0.0901
• Weighted residual factors for significantly intense reflections: 0.234
• Weighted residual factors for all reflections included in the refinement: 0.2863
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 0.6996 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No