Information card for entry 4330987

Structure parameters

• Formula: C32 H32 Fe N2 Pt S6
• Calculated formula: C32 H32 Fe N2 Pt S6
• SMILES: [Pt]12([n]3c(c4[n]2ccc(c4)C(C)(C)C)cc(cc3)C(C)(C)C)SC2SC(=C3S[c]45[Fe]6789%10%11%12([cH]%13[cH]%10[c]%12(S3)[cH]8[cH]%11%13)[cH]4[cH]7[cH]6[cH]59)SC=2S1
• Title of publication: Ferrocene-Dithiolene Hybrids: Control of Strong Donor-Acceptor Electronic Communication to Reverse the Charge Transfer Direction
• Authors of publication: Tetsuro Kusamoto; Kenji Takada; Ryota Sakamoto; Shoko Kume; Hiroshi Nishihara
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 12102 - 12113
• a: 14.482 ± 0.003 Å
• b: 11.329 ± 0.002 Å
• c: 20.162 ± 0.004 Å
• α: 90°
• β: 101.89 ± 0.003°
• γ: 90°
• Cell volume: 3236.9 ± 1.1 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0789
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No