Information card for entry 7114817

Structure parameters

• Chemical name: catena-bis(N-isonicotinic acid)nickel(II)-bis(μ-isothiocyanato-N,N',S,S') 1/2(anthracene)
• Formula: C21 H15 N4 Ni O4 S2
• Calculated formula: C21 H15 N4 Ni O4 S2
• Title of publication: A preparative strategy for supramolecular inclusion compounds by combination of dimer formation of isonicotinic acid and coordination bonding
• Authors of publication: Sekiya, Ryo; Nishikiori, Shin-ichi
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 24
• Pages of publication: 2612
• a: 7.2337 ± 0.0007 Å
• b: 11.0126 ± 0.0013 Å
• c: 16.7266 ± 0.0016 Å
• α: 104.59 ± 0.003°
• β: 54.736 ± 0.005°
• γ: 97.602 ± 0.008°
• Cell volume: 1052.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for all reflections: 0.1408
• Weighted residual factors for significantly intense reflections: 0.1151
• Goodness-of-fit parameter for all reflections: 1.156
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No