Information card for entry 1545772

Structure parameters

• Formula: C19 H38 Fe2 N6 O19 P2
• Calculated formula: C19 H38 Fe2 N6 O19 P2
• SMILES: [Fe]12345[O]6[Fe]789([O]=C(N)C[N]9(CC(=[O]8)N)Cc8cc(cc(c68)C[N]5(CC(=[O]2)N)CC(=[O]1)N)C)OP(=O)(O4)C(P(=O)(O3)O7)(O)C.O.O.O.O.O.O.O
• Title of publication: Ratiometric Quantitation of Redox Status with a Molecular Fe2 Magnetic Resonance Probe
• Authors of publication: Du, Kang; Waters, Emily Alex; Harris, David David
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 21.3916 ± 0.0007 Å
• b: 9.4099 ± 0.0003 Å
• c: 16.1292 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3246.69 ± 0.18 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.04 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.237
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No