Information card for entry 2218824

Structure parameters

• Chemical name: tris(1,10-phenanthroline-κ^2^N,N')nickel(II) bis{[1-<i>tert</i>-butylimidazole-2(3H)-thione-κS]trichloridonickelate(II)} acetonitrile disolvate
• Formula: C54 H54 Cl6 N12 Ni3 S2
• Calculated formula: C54 H54 Cl6 N12 Ni3 S2
• Title of publication: Hydrogen-bonding and π‒π stacking interactions in tris(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')nickel(II) bis{[1-<i>tert</i>-butylimidazole-2(3<i>H</i>)-thione-κ<i>S</i>]trichloridonickelate(II)} acetonitrile disolvate
• Authors of publication: Singh, Udai P.; Aggarwal, Vaibhave
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: m935 - m936
• a: 22.8953 ± 0.0015 Å
• b: 15.2934 ± 0.001 Å
• c: 19.9417 ± 0.0019 Å
• α: 90°
• β: 123.543 ± 0.003°
• γ: 90°
• Cell volume: 5819.7 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1376
• Weighted residual factors for all reflections included in the refinement: 0.1572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes