Information card for entry 4501350

Structure parameters

• Formula: C32 H22 Br N4 Ni O4 S2
• Calculated formula: C32 H22 Br 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: 7.967 ± 0.003 Å
• b: 10.714 ± 0.004 Å
• c: 25.047 ± 0.007 Å
• α: 90.457 ± 0.012°
• β: 47.347 ± 0.015°
• γ: 104.474 ± 0.013°
• Cell volume: 1482.9 ± 1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1329
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No