Information card for entry 7005411

Structure parameters

• Formula: C18 H18 Fe N3 O6
• Calculated formula: C18 H18 Fe N3 O6
• SMILES: [Fe]123(OC(=C(C(=[O]1)C)C#N)C)([O]=C(C)C(=C(O2)C)C#N)[O]=C(C(=C(O3)C)C#N)C
• Title of publication: The stepwise formation of mixed-metal coordination networks using complexes of 3-cyanoacetylacetonate.
• Authors of publication: Burrows, Andrew D.; Cassar, Kevin; Mahon, Mary F.; Warren, John E.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 24
• Pages of publication: 2499 - 2509
• a: 15.332 ± 0.0002 Å
• b: 13.022 ± 0.0002 Å
• c: 21.352 ± 0.0004 Å
• α: 90°
• β: 113.265 ± 0.001°
• γ: 90°
• Cell volume: 3916.36 ± 0.11 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1643
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No