Information card for entry 7220341

Structure parameters

• Formula: C17 H23 Fe N7 Se2
• Calculated formula: C17 H23 Fe N7 Se2
• SMILES: [Se]=C=N[Fe]1234([NH]5CC[N]4=C(c4[n]1c(ccc4)C(=[N]3CC[NH]2CC5)C)C)N=C=[Se]
• 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: 7.2421 ± 0.0002 Å
• b: 11.5317 ± 0.0004 Å
• c: 12.6415 ± 0.0003 Å
• α: 84.884 ± 0.002°
• β: 77.206 ± 0.002°
• γ: 83.702 ± 0.002°
• Cell volume: 1021.02 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0419
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No