Information card for entry 7010164

Structure parameters

• Formula: C14 H24 Co Fe2 N2 O2 S6
• Calculated formula: C14 H24 Co Fe2 N2 O2 S6
• SMILES: C([Fe]1234[Co]567([S]2CC[N]1(CC[S]35)CCS4)[Fe]123(C#[O])[N](CC[S]61)(CC[S]72)CCS3)#[O]
• Title of publication: Iron, cobalt and vanadium complexes of the N(CH2CH2S)33− ligand with chloride, azide, cyanide and carbonyl co-ligands
• Authors of publication: Davies, Sian C.; Durrant, Marcus C.; Hughes, David L.; Richards, Raymond L.; Sanders, J. Roger
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 24
• Pages of publication: 4694
• a: 13.5277 ± 0.0005 Å
• b: 13.5277 ± 0.0005 Å
• c: 24.414 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4467.7 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 110
• Hermann-Mauguin space group symbol: I 41 c d
• Hall space group symbol: I 4bw -2c
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for all reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.0478
• Goodness-of-fit parameter for all reflections: 0.951
• Goodness-of-fit parameter for significantly intense reflections: 0.995
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No