Information card for entry 7040998

Structure parameters

• Formula: C48 H32 Fe N14 S2
• Calculated formula: C48 H32 Fe N14 S2
• SMILES: C(=N[Fe]12([n]3ccccc3c3[n]1nc(c1ncccc1)n3/N=C/c1cccc3ccccc13)(N=C=S)[n]1ccccc1c1[n]2nc(c2ncccc2)n1/N=C/c1cccc2ccccc12)=S
• 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: 10.202 ± 0.0006 Å
• b: 22.8575 ± 0.0013 Å
• c: 9.0184 ± 0.0005 Å
• α: 90°
• β: 93.469 ± 0.001°
• γ: 90°
• Cell volume: 2099.2 ± 0.2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0543
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No