Information card for entry 7019065

Structure parameters

• Common name: (PSH)(FeCl3N2O1)
• Formula: C21 H34 Cl3 Fe N4 O2
• Calculated formula: C21 H34 Cl3 Fe N4 O2.2
• Title of publication: Studies of iron(II) and iron(III) complexes with fac-N2O, cis-N2O2 and N2O3 donor ligands: models for the 2-His 1-carboxylate motif of non-heme iron monooxygenases.
• Authors of publication: Cappillino, Patrick J.; Miecznikowski, John R.; Tyler, Laurie A.; Tarves, Paul C.; McNally, Joshua S.; Lo, Wayne; Kasibhatla, Bala Sundari T.; Krzyaniak, Matthew D.; McCracken, John; Wang, Feng; Armstrong, William H.; Caradonna, John P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 18
• Pages of publication: 5662 - 5677
• a: 15.6852 ± 0.0015 Å
• b: 10.9015 ± 0.0011 Å
• c: 15.471 ± 0.0014 Å
• α: 90°
• β: 104.284 ± 0.002°
• γ: 90°
• Cell volume: 2563.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1224
• Residual factor for significantly intense reflections: 0.1019
• Weighted residual factors for significantly intense reflections: 0.2512
• Weighted residual factors for all reflections included in the refinement: 0.2692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No