Information card for entry 7224179

Structure parameters

• Formula: C12 H8 I6 N2 O2 Ru
• Calculated formula: C12 H8 I6 N2 O2 Ru
• SMILES: C(#[O])[Ru]1(I)(C#[O])(I)[n]2ccccc2c2[n]1cccc2.II.II
• Title of publication: Fine-tuning halogen bonding properties of diiodine through halogen‒halogen charge transfer ‒ extended [Ru(2,2′-bipyridine)(CO)2X2]·I2systems (X = Cl, Br, I)
• Authors of publication: Ding, Xin; Tuikka, Matti J.; Hirva, Pipsa; Kukushkin, Vadim Yu.; Novikov, Alexander S.; Haukka, Matti
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 11
• Pages of publication: 1987
• a: 15.6811 ± 0.0006 Å
• b: 7.3656 ± 0.0003 Å
• c: 9.4737 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1094.22 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0208
• Residual factor for significantly intense reflections: 0.0193
• Weighted residual factors for significantly intense reflections: 0.04
• Weighted residual factors for all reflections included in the refinement: 0.0404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No