Information card for entry 7700928

Structure parameters

• Common name: tris(acetonitrile)-(2,2',2''-ethane-1,1,1-triyltripyridinato)iron(II)bis(trifluoromethanesulfonate) acetonitrile solvate (2:1)
• Chemical name: tris(acetonitrile)-(2,2',2''-ethane-1,1,1-triyltripyridinato)iron(II)bis(trifluoromethanesulfonate) acetonitrile solvate (2:1)
• Formula: C52 H51 F12 Fe2 N13 O12 S4
• Calculated formula: C52 H51 F12 Fe2 N13 O12 S4
• Title of publication: Bioinspired models for an unusual 3-histidine motif of diketone dioxygenase enzyme.
• Authors of publication: Ramasubramanian, Ramamoorthy; Anandababu, Karunanithi; Mösch-Zanetti, Nadia C; Belaj, Ferdinand; Mayilmurugan, Ramasamy
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 38
• Pages of publication: 14326 - 14336
• a: 11.8586 ± 0.0006 Å
• b: 12.414 ± 0.0006 Å
• c: 12.6961 ± 0.0006 Å
• α: 60.817 ± 0.002°
• β: 83.284 ± 0.002°
• γ: 73.222 ± 0.002°
• Cell volume: 1561.69 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No