Information card for entry 7703649

Structure parameters

• Formula: C32 H16 Fe N6 O6
• Calculated formula: C32 H16 Fe N6 O6
• SMILES: [Fe]12([OH2])([OH2])([n]3ccccc3c3n1c1c(n3)C(=O)c3ccccc3C1=O)[n]1ccccc1c1n2c2C(=O)c3c(C(=O)c2n1)cccc3
• Title of publication: Heteroleptic iron(ii) complexes with naphthoquinone-type ligands.
• Authors of publication: Shiga, Takuya; Kumamaru, Rina; Newton, Graham N.; Oshio, Hiroki
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 5
• Pages of publication: 1485 - 1491
• a: 10.55 ± 0.02 Å
• b: 13.14 ± 0.03 Å
• c: 28.26 ± 0.07 Å
• α: 95.12 ± 0.02°
• β: 91.64 ± 0.019°
• γ: 107.52 ± 0.05°
• Cell volume: 3715 ± 14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1644
• Residual factor for significantly intense reflections: 0.1197
• Weighted residual factors for significantly intense reflections: 0.2882
• Weighted residual factors for all reflections included in the refinement: 0.3019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.413
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No