Information card for entry 7042094

Structure parameters

• Formula: C100 H66 As3 Fe N20 O
• Calculated formula: C100 H66 As3 Fe N20 O
• SMILES: [As+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[As+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[As+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[Fe](C#N)(C#N)(C#N)(C#N)(C#N)C#N.n1c(C#N)c(nc2c3nc(c(nc3c3nc(c(nc3c12)C#N)C#N)C#N)C#N)C#N.O.N#CC.N#CC
• 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: 20.9359 ± 0.0004 Å
• b: 27.5973 ± 0.0006 Å
• c: 17.753 ± 0.0006 Å
• α: 90°
• β: 122.308 ± 0.001°
• γ: 90°
• Cell volume: 8669.3 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No