Information card for entry 2211405

Structure parameters

• Chemical name: 9-(2-Carboxyphenyl)-3,6-bis(diethylamino)xanthylium bis(2-thioxo-1,3-dithiole-4,5-dithiolato)nickelate(III)
• Formula: C34 H31 N2 Ni O3 S10
• Calculated formula: C34 H31 N2 Ni O3 S10
• Title of publication: 9-(2-Carboxyphenyl)-3,6-bis(diethylamino)xanthylium bis(2-thioxo-1,3-dithiole-4,5-dithiolato)nickelate(III)
• Authors of publication: Yuji Soneta; Shigeaki Sakamoto; Kazuo Miyamura
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: m3448 - m3450
• a: 10.187 ± 0.004 Å
• b: 10.752 ± 0.004 Å
• c: 18.285 ± 0.007 Å
• α: 105.729 ± 0.007°
• β: 96.342 ± 0.007°
• γ: 91.138 ± 0.008°
• Cell volume: 1913.4 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1352
• Residual factor for significantly intense reflections: 0.0878
• Weighted residual factors for significantly intense reflections: 0.27
• Weighted residual factors for all reflections included in the refinement: 0.2867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes