Information card for entry 7016827

Structure parameters

• Formula: C98 H77 Cd4 Fe N7 S10
• Calculated formula: C98 H77 Cd4 Fe N7 S10
• SMILES: [Cd]12(Sc3ccccc3)[S]([Cd]3([S]([Cd]([S]1c1ccccc1)(Sc1ccccc1)[S]([Cd]([S]2c1ccccc1)([S]3c1ccccc1)Sc1ccccc1)c1ccccc1)c1ccccc1)Sc1ccccc1)c1ccccc1.[Fe]123([n]4cccc5c4c4[n]1cccc4cc5)([n]1cccc4c1c1[n]2cccc1cc4)[n]1cccc2c1c1[n]3cccc1cc2.CC#N
• Title of publication: Anion-cation charge-transfer properties and spectral studies of [M(phen)(3)][Cd(4)(SPh)(10)] (M = Ru, Fe, and Ni).
• Authors of publication: Jiang, Jian-Bing; Bian, Guo-Qing; Zhang, Ya-Ping; Luo, Wen; Zhu, Qin-Yu; Dai, Jie
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 37
• Pages of publication: 9551 - 9556
• a: 14.042 ± 0.003 Å
• b: 17.191 ± 0.004 Å
• c: 19.791 ± 0.004 Å
• α: 100.276 ± 0.004°
• β: 102.308 ± 0.004°
• γ: 94.709 ± 0.004°
• Cell volume: 4556.8 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0826
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1493
• Weighted residual factors for all reflections included in the refinement: 0.1688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No