Information card for entry 4118753

Structure parameters

• Formula: C88 H82 F36 Fe N6 P10 Pt2 S4
• Calculated formula: C88 H82 F36 Fe N6 P10 Pt2 S4
• SMILES: C[S]1CC[P](c2ccccc2)(c2ccccc2)[Pt]21[P](c1ccccc1)(c1ccccc1)CC[S]2c1cc2[n]3c(c1)c1[n](cccc1)[Fe]143([n]3c(cc([S]5CC[P](c6ccccc6)(c6ccccc6)[Pt]65[P](CC[S]6C)(c5ccccc5)c5ccccc5)cc3c3[n]4cccc3)c3[n]1cccc3)[n]1c2cccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: One-Pot Synthesis of an Fe(II) Bis-Terpyridine Complex with Allosterically Regulated Electronic Properties
• Authors of publication: Charles W. Machan; Mario Adelhardt; Amy A. Sarjeant; Charlotte L. Stern; Jörg Sutter; Karsten Meyer; Chad A. Mirkin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 16921 - 16924
• a: 23.0433 ± 0.0014 Å
• b: 13.5812 ± 0.0009 Å
• c: 43.188 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13515.9 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 8
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1231
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for significantly intense reflections: 0.1766
• Weighted residual factors for all reflections included in the refinement: 0.194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No