Information card for entry 7005724

Structure parameters

• Formula: C9 H7 Br Fe O4
• Calculated formula: C9 H7 Br Fe O4
• SMILES: [Fe]1234(Br)(C#[O])(C#[O])[cH]5[cH]1[cH]2[cH]3[c]45C(=O)OC
• Title of publication: [(Eta-C5H4R)Fe(CO)2X], X = Cl, Br, I, NO3, CO2Me and [(eta-C5H4R)Fe(CO)3]+, R = (CH2)nCO2Me (n = 0-2), and CO2CH2CH2OH: a new group of CO-releasing molecules.
• Authors of publication: Scapens, David; Adams, Harry; Johnson, Tony R.; Mann, Brian E.; Sawle, Philip; Aqil, Rehan; Perrior, Trevor; Motterlini, Roberto
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 43
• Pages of publication: 4962 - 4973
• a: 6.8607 ± 0.0008 Å
• b: 18.92 ± 0.002 Å
• c: 8.0278 ± 0.0009 Å
• α: 90°
• β: 90.881 ± 0.007°
• γ: 90°
• Cell volume: 1041.9 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0964
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.1381
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No