Information card for entry 7220340

Structure parameters

• Formula: C17 H23 Fe N7 S2
• Calculated formula: C17 H23 Fe N7 S2
• SMILES: C(=N[Fe]1234(N=C=S)[n]5c6cccc5C(C)=[N]1CC[NH]2CC[NH]3CC[N]4=C6C)=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: 10.078 ± 0.0002 Å
• b: 12.7955 ± 0.0004 Å
• c: 16.6985 ± 0.0005 Å
• α: 76.079 ± 0.001°
• β: 80.178 ± 0.002°
• γ: 89.127 ± 0.002°
• Cell volume: 2058.69 ± 0.1 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 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: 0.0927
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No