Information card for entry 4349434

Structure parameters

• Formula: C21 H17 Fe N
• Calculated formula: C21 H17 Fe N
• SMILES: [cH]12[cH]3[cH]4[cH]5[c]1(c1ccc(cc1)c1ccccn1)[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82
• 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: 16.0034 ± 0.0009 Å
• b: 9.3009 ± 0.0004 Å
• c: 10.3112 ± 0.0005 Å
• α: 90°
• β: 98.974 ± 0.005°
• γ: 90°
• Cell volume: 1515.99 ± 0.13 ų
• Cell temperature: 110.05 ± 0.1 K
• Ambient diffraction temperature: 110.05 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.056
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No