Information card for entry 7220336

Structure parameters

• Formula: C17 H21 Fe N5 O2 S2
• Calculated formula: C17 H21 Fe N5 O2 S2
• SMILES: C(=N[Fe]1234([n]5c6cccc5C(C)=[N]4CC[O]2CC[O]1CC[N]3=C6C)N=C=S)=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: 7.054 ± 0.0002 Å
• b: 11.7587 ± 0.0006 Å
• c: 12.42 ± 0.0006 Å
• α: 90°
• β: 102.097 ± 0.003°
• γ: 90°
• Cell volume: 1007.31 ± 0.08 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No