Information card for entry 7042096

Structure parameters

• Formula: C96 H60 Co N18 P3
• Calculated formula: C96 H60 Co N18 P3
• SMILES: C(#N)[Co](C#N)(C#N)(C#N)(C#N)C#N.C(#N)c1c(C#N)nc2c(n1)c1c(c3c2nc(C#N)c(C#N)n3)nc(C#N)c(C#N)n1.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 27.5965 ± 0.0006 Å
• b: 27.5965 ± 0.0006 Å
• c: 18.6928 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 12328.6 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 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: 0.0412
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.0659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No