Information card for entry 7703653

Structure parameters

• Formula: C41 H37 Fe N9 O5
• Calculated formula: C41 H37 Fe N9 O5
• SMILES: [Fe]123([n]4ccccc4c4n1c1c(n4)C(=O)c4ccccc4C1=O)([n]1ccccc1c1n2c2c(n1)C(=O)c1ccccc1C2=O)[NH2][C@@H]1[C@H]([NH2]3)CCCC1.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: 14.218 ± 0.003 Å
• b: 17.474 ± 0.004 Å
• c: 15.627 ± 0.004 Å
• α: 90°
• β: 109.818 ± 0.003°
• γ: 90°
• Cell volume: 3652.5 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1024
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1455
• Weighted residual factors for all reflections included in the refinement: 0.176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No