Information card for entry 7025160

Structure parameters

• Formula: C38 H28 Cl0 Fe N6 O2
• Calculated formula: C38 H28 Fe N6 O2
• SMILES: [Fe]1234([n]5ccccc5C(c5ccccc5)=[N]1N=C(c1ccccc1)O3)[n]1ccccc1C(c1ccccc1)=[N]2N=C(c1ccccc1)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: 11.036 ± 0.002 Å
• b: 12.326 ± 0.003 Å
• c: 12.517 ± 0.003 Å
• α: 66.63 ± 0.03°
• β: 83.03 ± 0.03°
• γ: 81.18 ± 0.03°
• Cell volume: 1541.1 ± 0.7 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0774
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.0651
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No