Information card for entry 7220339

Structure parameters

• Formula: C17 H23 Fe N7 S2
• Calculated formula: C17 H23 Fe N7 S2
• SMILES: [Fe]1234(N=C=S)([NH]5CC[NH]1CC[N]2=C(c1[n]4c(C(=[N]3CC5)C)ccc1)C)N=C=S
• Title of publication: Towards synergy between spin-crossover and metal‒ligand bond break in molecular crystals: structural investigations of eight seven-coordinated Fe(ii) macrocyclic complexes
• Authors of publication: Wang, Hongfeng; Grosjean, Arnaud; Sinito, Chiara; Kaiba, Abdellah; Baldé, Chérif; Desplanches, Cédric; Létard, Jean-François; Guionneau, Philippe
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 22
• Pages of publication: 4075
• a: 10.0292 ± 0.0001 Å
• b: 12.6468 ± 0.0001 Å
• c: 16.6405 ± 0.0002 Å
• α: 76.624 ± 0.001°
• β: 79.849 ± 0.001°
• γ: 88.912 ± 0.001°
• Cell volume: 2020.72 ± 0.04 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0444
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No