Information card for entry 7026115

Structure parameters

• Formula: C30 H23 B Cl3 F4 Fe O2 P
• Calculated formula: C30 H23 B Cl3 F4 Fe O2 P
• SMILES: [Fe]1234(C#[O])(C#[O])([cH]5[cH]1[cH]2[c]13[c]45cccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-].C(Cl)(Cl)Cl
• Title of publication: Iron indenyl carbonyl compounds: CO-releasing molecules.
• Authors of publication: Hewison, Lindsay; Crook, Sian H.; Johnson, Tony R.; Mann, Brian E.; Adams, Harry; Plant, Sarah E.; Sawle, Philip; Motterlini, Roberto
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 38
• Pages of publication: 8967 - 8975
• a: 9.4217 ± 0.0005 Å
• b: 11.0573 ± 0.0005 Å
• c: 28.4413 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2963 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0274
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0611
• Weighted residual factors for all reflections included in the refinement: 0.0621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No