Information card for entry 7224178

Structure parameters

• Formula: C13 H9 Br2 Cl3 I4 N2 O2 Ru
• Calculated formula: C13 H9 Br2 Cl3 I2 N2 O2 Ru
• SMILES: II.Br[Ru]1(Br)([n]2ccccc2c2[n]1cccc2)(C#[O])C#[O].ClC(Cl)Cl
• 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: 6.6553 ± 0.0001 Å
• b: 16.3426 ± 0.0004 Å
• c: 10.2145 ± 0.0002 Å
• α: 90°
• β: 97.865 ± 0.001°
• γ: 90°
• Cell volume: 1100.53 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0308
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0542
• Weighted residual factors for all reflections included in the refinement: 0.0558
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No