Information card for entry 4307031

Structure parameters

• Formula: C22 H12 N6 Ni S4
• Calculated formula: C22 H12 N6 Ni S4
• SMILES: c12c(ccc[nH]1)S[Ni]1([S]=2)[S]=c2c(ccc[nH]2)S1.C1=CC(C=CC1=C(C#N)C#N)=C(C#N)C#N
• Title of publication: Syntheses and Unusual Segregated-Alternated Hybrid Stacking Structure of Hydrogen-Bonded Charge-Transfer Complexes Composed of Bis[2,3-pyridinedithiolate]metal Complexes
• Authors of publication: Sota Shibahara; Hiroshi Kitagawa; Yoshiki Ozawa; Koshiro Toriumi; Takashi Kubo; Kazuhiro Nakasuji
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 1162 - 1170
• a: 7.373 ± 0.0006 Å
• b: 8.485 ± 0.001 Å
• c: 9.866 ± 0.0011 Å
• α: 70.565 ± 0.006°
• β: 80.957 ± 0.006°
• γ: 69.641 ± 0.006°
• Cell volume: 545.09 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0601
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation wavelength: 0.5592 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No