Information card for entry 7041000

Structure parameters

• Formula: C48 H32 Fe N14 Se2
• Calculated formula: C48 H32 Fe N14 Se2
• SMILES: C(=N[Fe]12(N=C=[Se])([n]3ccccc3c3[n]1nc(c1ncccc1)n3/N=C/c1cccc3ccccc13)[n]1ccccc1c1[n]2nc(c2ncccc2)n1/N=C/c1cccc2ccccc12)=[Se]
• Title of publication: Magnetic fluorescent bifunctional spin-crossover complexes.
• Authors of publication: Wang, Jun-Li; Liu, Qiang; Lv, Xiao-Jin; Wang, Rui-Lin; Duan, Chun-Ying; Liu, Tao
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 46
• Pages of publication: 18552 - 18558
• a: 9.1743 ± 0.0003 Å
• b: 9.6666 ± 0.0004 Å
• c: 12.7883 ± 0.0005 Å
• α: 70.17 ± 0.002°
• β: 78.101 ± 0.002°
• γ: 83.778 ± 0.002°
• Cell volume: 1043.04 ± 0.07 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0603
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No