Information card for entry 7005006

Structure parameters

• Formula: C14 H34 Fe N4 O8 P4 S2
• Calculated formula: C14 H31 Fe N4 O8 P4 S2
• SMILES: [Fe]123([P](CN4C[P]2(CN(C[P]3(C[O-])CO)C[P]1(C4)CO)CO)(CO)CO)(N=C=S)N=C=S.O.O
• Title of publication: Substitution and derivatization reactions of a water soluble iron(II) complex containing a self-assembled tetradentate phosphine ligand.
• Authors of publication: Burrows, Andrew D.; Dodds, Deborah; Kirk, Andrew S.; Lowe, John P.; Mahon, Mary F.; Warren, John E.; Whittlesey, Michael K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 5
• Pages of publication: 570 - 580
• a: 15.704 ± 0.0005 Å
• b: 9.775 ± 0.0003 Å
• c: 17.643 ± 0.0005 Å
• α: 90°
• β: 110.309 ± 0.002°
• γ: 90°
• Cell volume: 2539.95 ± 0.14 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0944
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No