Information card for entry 4501354

Structure parameters

• Formula: C33 H23 N4 Ni O4 S2
• Calculated formula: C33 H23 N4 Ni O4 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: 8.08 ± 0.003 Å
• b: 10.559 ± 0.004 Å
• c: 25.127 ± 0.008 Å
• α: 90.539 ± 0.014°
• β: 46.499 ± 0.017°
• γ: 104.295 ± 0.016°
• Cell volume: 1467 ± 1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.1406
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 0.89
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No