Information card for entry 7230204

Structure parameters

• Chemical name: Dicarbonyl-(h5-cyclopentadienyl)-bromo-iron 1,2,4,5-tetrafluoro-3,6-diiodobenzene
• Formula: C13 H5 Br F4 Fe I2 O2
• Calculated formula: C13 H5 Br F4 Fe I2 O2
• Title of publication: Organometallic halogen bond acceptors: directionality, hybrid cocrystal precipitation, and blueshifted CO ligand vibrational band
• Authors of publication: Torubaev, Yury V.; Skabitskiy, Ivan V.; Rusina, Polina; Pasynskii, Alexander A.; Rai, Dhirendra K.; Singh, Ajeet
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 16
• Pages of publication: 2258
• a: 19.1299 ± 0.0009 Å
• b: 7.1259 ± 0.0003 Å
• c: 25.1867 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3433.4 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for significantly intense reflections: 0.0468
• Weighted residual factors for all reflections included in the refinement: 0.0499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No