Information card for entry 7116560

Structure parameters

• Formula: C23 H21 Cl2 Fe N5 O2
• Calculated formula: C23 H21 Cl2 Fe N5 O2
• SMILES: [Fe]1234(Cl)(Cl)[O]=C(N[N]3=C(c3[n]2c(ccc3)C(=[N]4NC(=[O]1)c1ccccc1)C)C)c1ccccc1
• Title of publication: Single-ion magnet behaviour of heptacoordinated Fe(II) complexes: on the importance of supramolecular organization
• Authors of publication: Arun Kumar Bar; Celine Pichon; Nayanmoni Gogoi; Carine Duhayon; S. Ramasesha; Jean-Pascal Sutter
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 3616
• a: 8.6132 ± 0.0004 Å
• b: 13.1321 ± 0.0006 Å
• c: 22.5986 ± 0.001 Å
• α: 90°
• β: 108.557 ± 0.002°
• γ: 90°
• Cell volume: 2423.22 ± 0.19 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 6
• 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: 0.037
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for all reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0334
• Weighted residual factors for all reflections included in the refinement: 0.0327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No