Information card for entry 4349433

Structure parameters

• Formula: C29 H21 Fe Mn N4 O5
• Calculated formula: C29 H21 Fe Mn N4 O5
• SMILES: c12cc(ccc1c1cccc[n]1[Mn]2(C#[O])(C#[O])(C#[O])C#[O])COCc1cn([c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[cH]3[cH]2[cH]7[cH]8[cH]93)nn1
• Title of publication: Redox-Tagged Carbon Monoxide-Releasing Molecules (CORMs): Ferrocene-Containing [Mn(C^N)(CO)₄] Complexes as a Promising New CORM Class.
• Authors of publication: Aucott, Benjamin J.; Ward, Jonathan S.; Andrew, Samuel G.; Milani, Jessica; Whitwood, Adrian C.; Lynam, Jason M.; Parkin, Alison; Fairlamb, Ian J. S.
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 9
• Pages of publication: 5431 - 5440
• a: 23.7914 ± 0.0008 Å
• b: 10.0173 ± 0.0003 Å
• c: 10.9284 ± 0.0003 Å
• α: 90°
• β: 91.969 ± 0.003°
• γ: 90°
• Cell volume: 2602.98 ± 0.14 ų
• Cell temperature: 110.05 ± 0.1 K
• Ambient diffraction temperature: 110.05 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0907
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.1516
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No