Information card for entry 7005721

Structure parameters

• Formula: C18 H14 Fe2 O8
• Calculated formula: C18 H14 Fe2 O8
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]162345(C#[O])C(=O)[Fe]23456(C#[O])(C1=O)[c]1([cH]2[cH]3[cH]4[cH]51)C(=O)OC)C(=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: 6.525 ± 0.003 Å
• b: 6.757 ± 0.003 Å
• c: 10.099 ± 0.005 Å
• α: 87.774 ± 0.008°
• β: 86.467 ± 0.008°
• γ: 73.748 ± 0.007°
• Cell volume: 426.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0778
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1856
• Weighted residual factors for all reflections included in the refinement: 0.1893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.296
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No