Information card for entry 7025164

Structure parameters

• Formula: C38 H28 Fe N6 O4
• Calculated formula: C38 H28 Fe N6 O4
• SMILES: [Fe]1234([n]5ccccc5C(c5ccccc5)=[N]1N=C(c1c(cccc1)O)O3)[n]1ccccc1C(c1ccccc1)=[N]2N=C(c1c(cccc1)O)O4
• Title of publication: Synthesis, magnetic and photomagnetic study of new iron(ii) spin-crossover complexes with N4O2 coordination sphere
• Authors of publication: Zhang, Li; Xu, Guan-Cheng; Xu, Hong-Bin; Mereacre, Valeriu; Wang, Zhe-Ming; Powell, Annie K.; Gao, Song
• Journal of publication: Dalton Transactions
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 20
• Pages of publication: 4856
• a: 10.652 ± 0.002 Å
• b: 13.796 ± 0.003 Å
• c: 22.181 ± 0.004 Å
• α: 90°
• β: 91.87 ± 0.03°
• γ: 90°
• Cell volume: 3257.9 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.119
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0585
• Weighted residual factors for all reflections included in the refinement: 0.0649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No