Information card for entry 4118877

Structure parameters

• Formula: C24 H12 N2 Ni2 S20
• Calculated formula: C24 H12 N2 Ni2 S20
• SMILES: [Ni]12(SC3SC(=S)SC=3S2)SC2SC(=S)SC=2S1.[Ni]12(SC3SC(=S)SC=3S1)SC1SC(=S)SC=1S2.[n+]12ccccc1c1[n+](cccc1)CC2
• Title of publication: Molecular Photoconductor with Simultaneously Photocontrollable Localized Spins
• Authors of publication: Toshio Naito; Tomoaki Karasudani; Shigeki Mori; Keishi Ohara; Kensuke Konishi; Takahiro Takano; Yukihiro Takahashi; Tamotsu Inabe; Sadafumi Nishihara; Katsuya Inoue
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 18656 - 18666
• a: 20.879 ± 0.008 Å
• b: 7.466 ± 0.003 Å
• c: 24.181 ± 0.008 Å
• α: 90°
• β: 105.549 ± 0.006°
• γ: 90°
• Cell volume: 3631 ± 2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.412
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No