Information card for entry 1545988

Structure parameters

• Formula: C39 H50 Au F8 I2 K N4 O12.5
• Calculated formula: C39 H50 Au F8 I2 K N4 O12.5
• SMILES: [Au](C#N)C#N.Ic1c(F)c(F)c(/N=N/c2c(F)c(F)c(I)c(F)c2F)c(F)c1F.[K]12345678([O]9CC[O]1CC[O]2CC[O]3CC[O]4CC9)[O]1CC[O]5CC[O]6CC[O]7CC[O]8CC1.O1CCOCCOCCOCCOCC1
• Title of publication: Assembly and dichroism of a four-component halogen-bonded metal-organic cocrystal salt solvate involving dicyanoaurate(I) acceptors
• Authors of publication: Christopherson, Jan-Constantin; Potts, Karlie P.; Bushuyev, Oleksandr S.; Topić, Filip; Huskic, Igor; Rissanen, Kari; Barrett, Christopher J.; Friščić, Tomislav
• Journal of publication: Faraday Discuss.
• Year of publication: 2017
• a: 9.048 ± 0.0006 Å
• b: 15.1904 ± 0.001 Å
• c: 19.1737 ± 0.0012 Å
• α: 73.9435 ± 0.0008°
• β: 78.7765 ± 0.0008°
• γ: 88.9763 ± 0.0008°
• Cell volume: 2482.2 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1151
• 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