Information card for entry 7015454

Structure parameters

• Formula: C14 H24 Fe I2 N2
• Calculated formula: C14 H24 Fe I2 N2
• SMILES: I[Fe]1([N](=CC=[N]1C1CCCCC1)C1CCCCC1)I
• Title of publication: Binding and photodissociation of CO in iron(ii) complexes for application in positron emission tomography (PET) radiolabelling.
• Authors of publication: Child, Chloe R.; Kealey, Steven; Jones, Harriet; Miller, Philip W.; White, Andrew J. P.; Gee, Anthony D.; Long, Nicholas J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 23
• Pages of publication: 6210 - 6215
• a: 13.0697 ± 0.0004 Å
• b: 7.0217 ± 0.0002 Å
• c: 20.4319 ± 0.0008 Å
• α: 90°
• β: 98.02 ± 0.004°
• γ: 90°
• Cell volume: 1856.73 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1536
• Weighted residual factors for all reflections included in the refinement: 0.1584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No