Information card for entry 7005009

Structure parameters

• Formula: C14 H32 Fe N2 O13 P4 S
• Calculated formula: C14 H32 Fe N2 O13 P4 S
• SMILES: [Fe]123([P]4(CN(C[P]1(CN(C4)C[P]3(CO)CO)CO)C[P]2(CO)CO)CO)(C#[O])C#[O].S(=O)(=O)([O-])[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: 16.344 ± 0.0008 Å
• b: 14.2436 ± 0.0007 Å
• c: 20.7566 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4832.1 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No