Information card for entry 4107824

Structure parameters

• Formula: C73 H32 Fe N4 O3 Pd5 S50
• Calculated formula: C73 H32 Fe N4 O3 Pd5 S50
• SMILES: [Pd]12(SC3SC(=S)SC=3S1)SC1SC(=S)SC=1S2.[Pd]12(SC3SC(=S)SC=3S1)SC1SC(=S)SC=1S2.[Pd]12(SC3SC(=S)SC=3S1)SC1SC(=S)SC=1S2.[Pd]12(SC3SC(=S)SC=3S1)SC1SC(=S)SC=1S2.[Pd]12(SC3SC(=S)SC=3S1)SC1SC(=S)SC=1S2.[Fe]1234(Oc5ccc6ccccc6c5C=[N]1c1cccc5c1[n]2ccc5)Oc1ccc2ccccc2c1C=[N]3c1cccc2c1[n]4ccc2.O=C(C)C
• Title of publication: Evidence of the Chemical Uniaxial Strain Effect on Electrical Conductivity in the Spin-Crossover Conducting Molecular System: [FeIII(qnal)2][Pd(dmit)2]5.Acetone
• Authors of publication: Kazuyuki Takahashi; Heng-Bo Cui; Yoshinori Okano; Hayao Kobayashi; Hatsumi Mori; Hiroyuki Tajima; Yasuaki Einaga; Osamu Sato
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 6688 - 6689
• a: 13.573 ± 0.007 Å
• b: 15.573 ± 0.008 Å
• c: 24.912 ± 0.011 Å
• α: 96.599 ± 0.01°
• β: 97.03 ± 0.01°
• γ: 106.056 ± 0.011°
• Cell volume: 4961 ± 4 ų
• Cell temperature: 105.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.2961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No