Information card for entry 7042093

Structure parameters

• Formula: C96 H60 Fe N18 P3
• Calculated formula: C96 H60 Fe N18 P3
• SMILES: C(#N)[Fe](C#N)(C#N)(C#N)(C#N)C#N.C(#N)c1nc2c3nc(C#N)c(C#N)nc3c3c(c2nc1C#N)nc(C#N)c(C#N)n3.c1([P+](c2ccccc2)(c2ccccc2)c2ccccc2)ccccc1.c1([P+](c2ccccc2)(c2ccccc2)c2ccccc2)ccccc1.c1([P+](c2ccccc2)(c2ccccc2)c2ccccc2)ccccc1
• Title of publication: Anion-π recognition between [M(CN)6](3-) complexes and HAT(CN)6: structural matching and electronic charge density modification.
• Authors of publication: Kobylarczyk, Jedrzej; Pinkowicz, Dawid; Srebro-Hooper, Monika; Hooper, James; Podgajny, Robert
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 11
• Pages of publication: 3482 - 3491
• a: 27.6091 ± 0.0008 Å
• b: 27.6091 ± 0.0008 Å
• c: 18.7133 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 12353.4 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120.1 K
• Number of distinct elements: 5
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0672
• Weighted residual factors for all reflections included in the refinement: 0.0693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No