Information card for entry 7023075

Structure parameters

• Formula: C14 H30 Br6 Fe3 N4 O P2
• Calculated formula: C14 H30 Br6 Fe3 N4 O P2
• SMILES: C(C)#[N][Fe]([N]#CC)([N]#CC)([N]#CC)([P](C)(C)C)[P](C)(C)C.O([Fe](Br)(Br)Br)[Fe](Br)(Br)Br
• Title of publication: Ferracyclic carbamoyl complexes related to the active site of [Fe]-hydrogenase.
• Authors of publication: Turrell, Peter J.; Hill, Amanda D.; Ibrahim, Saad K.; Wright, Joseph A.; Pickett, Christopher J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 22
• Pages of publication: 8140 - 8146
• a: 10.1505 ± 0.0003 Å
• b: 12.4119 ± 0.0004 Å
• c: 13.18 ± 0.0004 Å
• α: 90°
• β: 110.162 ± 0.002°
• γ: 90°
• Cell volume: 1558.76 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• 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: 0.0569
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0705
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No