Information card for entry 4078718

Structure parameters

• Formula: C6 H6 Br Fe N O3 S2
• Calculated formula: C6 H6 Br Fe N O3 S2
• SMILES: [Fe]1(Br)([S]=C(S1)N(C)C)(C#[O])(C#[O])C#[O]
• Title of publication: New Types of CO-Releasing Molecules (CO-RMs), Based on Iron Dithiocarbamate Complexes and [Fe(CO)3I(S2COEt)]
• Authors of publication: Hewison, Lindsay; Crook, Sian H.; Mann, Brian E.; Meijer, Anthony J. H. M.; Adams, Harry; Sawle, Philip; Motterlini, Roberto A.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 16
• Pages of publication: 5823
• a: 6.339 ± 0.0002 Å
• b: 11.9879 ± 0.0003 Å
• c: 15.194 ± 0.0004 Å
• α: 90°
• β: 99.009 ± 0.001°
• γ: 90°
• Cell volume: 1140.37 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0311
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0533
• Weighted residual factors for all reflections included in the refinement: 0.0565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No