Information card for entry 4501365

Structure parameters

• Formula: C24 H21 N7 Ni O6 S2
• Calculated formula: C24 H21 N7 Ni O6 S2
• Title of publication: Structural Extension from an Isonicotinic Acid Dimer to 4-(4-Pyridyl)benzoic Acid (pybenH) Dimer: X-ray Crystal Structure Analysis and Inclusion Properties of a Hydrogen-Bonded Coordination Polymer [Ni(SCN)2(pybenH)2]\ιnfty
• Authors of publication: Sekiya, Ryo; Nishikiori, Shin-ichi
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 12
• Pages of publication: 5574
• a: 11.0822 ± 0.0004 Å
• b: 20.8637 ± 0.0009 Å
• c: 22.935 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5302.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1223
• Residual factor for significantly intense reflections: 0.0853
• Weighted residual factors for significantly intense reflections: 0.2323
• Weighted residual factors for all reflections included in the refinement: 0.2525
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No