Information card for entry 7703654

Structure parameters

• Formula: C45 H47 Fe N9 O9
• Calculated formula: C45 H47 Fe N9 O9
• SMILES: [Fe]123([n]4ccccc4c4n1c1c(C(=O)c5ccccc5C1=O)n4)([NH2]CC[NH2]3)[n]1c(c3n2c2c(C(=O)c4c(C2=O)cccc4)n3)cccc1.O1CCOCC1.O1CCOCC1.N(C=O)(C)C
• 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: 11.339 ± 0.003 Å
• b: 12.582 ± 0.003 Å
• c: 16.37 ± 0.004 Å
• α: 100.776 ± 0.004°
• β: 101.014 ± 0.004°
• γ: 101.059 ± 0.004°
• Cell volume: 2188.4 ± 0.9 ų
• Cell temperature: 270 ± 2 K
• Ambient diffraction temperature: 270 ± 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: 0.2732
• Residual factor for significantly intense reflections: 0.0886
• Weighted residual factors for significantly intense reflections: 0.1564
• Weighted residual factors for all reflections included in the refinement: 0.2399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No