Information card for entry 7126201

Structure parameters

• Formula: C16 H13 Br Fe N4 O3
• Calculated formula: C16 H13 Br Fe N4 O3
• SMILES: Br[Fe]1([n]2ccc3ccccc3c2NC1=O)([N]#CC)(C#[O])C#[O].N#CC
• Title of publication: Ferracyclic carbonyl complexes as anti-inflammatory agents.
• Authors of publication: Wright, Mark A.; Wooldridge, Tyler; O'Connell, Maria A; Wright, Joseph A.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 31
• Pages of publication: 4300 - 4303
• a: 8.045 ± 0.0006 Å
• b: 8.9535 ± 0.0006 Å
• c: 12.195 ± 0.0009 Å
• α: 96.322 ± 0.006°
• β: 91.386 ± 0.005°
• γ: 92.148 ± 0.005°
• Cell volume: 872.11 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No