Information card for entry 7715814

Structure parameters

• Formula: C28 H26 Fe N6 Se2
• Calculated formula: C28 H26 Fe N6 Se2
• SMILES: [Se]=C=N[Fe]123([NH](Cc4[n]2ccc(c4)c2ccccc2)CC[NH]1Cc1cc(cc[n]31)c1ccccc1)N=C=[Se]
• Title of publication: Design and characterization of Fe(II) complexes with tetradentate ligands exhibiting spin-crossover near room temperature.
• Authors of publication: Dou, Di-Yu; Qi, Da-Fan; Zhao, Tian-Yuan; Zheng, Peng-Xuan; Bao, Xin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 20
• Pages of publication: 8619 - 8625
• a: 7.2699 ± 0.0004 Å
• b: 13.4476 ± 0.0007 Å
• c: 13.6246 ± 0.0007 Å
• α: 94.7632 ± 0.0015°
• β: 93.6896 ± 0.0015°
• γ: 93.9047 ± 0.0016°
• Cell volume: 1321.01 ± 0.12 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0267
• Residual factor for significantly intense reflections: 0.0223
• Weighted residual factors for significantly intense reflections: 0.0527
• Weighted residual factors for all reflections included in the refinement: 0.0545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No