Information card for entry 7237740

Structure parameters

• Chemical name: BPY[Ni(dmit)2]6(CH3CN)3
• Formula: C54 H21 N5 Ni6 S60
• Calculated formula: C54 H21 N5 Ni6 S60
• Title of publication: A possibly highly conducting state in an optically excited molecular crystal
• Authors of publication: Naito, Toshio; Karasudani, Tomoaki; Yamamoto, Ryoma; Zhang, Ming Yang; Yamamoto, Takashi
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2019
• Journal volume: 7
• Journal issue: 30
• Pages of publication: 9175
• a: 13.2763 ± 0.0002 Å
• b: 18.8083 ± 0.0003 Å
• c: 19.8878 ± 0.0004 Å
• α: 94.427 ± 0.007°
• β: 99.435 ± 0.007°
• γ: 91.988 ± 0.007°
• Cell volume: 4878.62 ± 0.19 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.084
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.1515
• Goodness-of-fit parameter for all reflections included in the refinement: 0.659
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No