Information card for entry 4123620

Structure parameters

• Formula: C41 H33 Cl3 Fe Ni P2 S6
• Calculated formula: C41 H33 Cl3 Fe Ni P2 S6
• SMILES: [Ni]12(SC3=C(SC(S3)=C3S[c]45[Fe]6789%10%11%12([cH]%13[c]6(S3)[cH]9[cH]8[cH]%12%13)[cH]4[cH]7[cH]%11[cH]5%10)S1)[P](c1ccccc1)(CC[P]2(c1ccccc1)c1ccccc1)c1ccccc1.ClC(Cl)Cl
• Title of publication: Spin-reconstructed proton-coupled electron transfer in a ferrocene-nickeladithiolene hybrid.
• Authors of publication: Tanushi, Akira; Kusamoto, Tetsuro; Hattori, Yohei; Takada, Kenji; Nishihara, Hiroshi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 20
• Pages of publication: 6448 - 6451
• a: 17.169 ± 0.002 Å
• b: 25.297 ± 0.003 Å
• c: 9.6723 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4200.9 ± 0.8 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for all reflections included in the refinement: 0.0573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No