Information card for entry 7230199

Structure parameters

• Chemical name: Di-m-phenylthio-bis(cyclopentadienyl carbonyl iron)
• Formula: C15 H10 F2 Fe I O S
• Calculated formula: C15 H10 F2 Fe I O S
• 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: 10.687 ± 0.0006 Å
• b: 11.1135 ± 0.0007 Å
• c: 14.7255 ± 0.0009 Å
• α: 83.684 ± 0.001°
• β: 77.214 ± 0.001°
• γ: 63.156 ± 0.001°
• Cell volume: 1521.68 ± 0.16 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No