Information card for entry 7230203

Structure parameters

• Chemical name: Dicarbonyl-(h4-tetramethylbutadiene)-iodo-cobalt
• Formula: C10 H12 Co I O2
• Calculated formula: C10 H12 Co I 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: 14.066 ± 0.004 Å
• b: 13.931 ± 0.004 Å
• c: 14.062 ± 0.004 Å
• α: 90°
• β: 117.28 ± 0.005°
• γ: 90°
• Cell volume: 2449 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0796
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No