Information card for entry 7220337

Structure parameters

• Formula: C17 H21 Fe N5 O2 Se2
• Calculated formula: C17 H21 Fe N5 O2 Se2
• SMILES: [Se]=C=N[Fe]1234([O]5CC[O]1CC[N]2=C(c1[n]4c(ccc1)C(=[N]3CC5)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: 7.065 ± 0.005 Å
• b: 11.601 ± 0.005 Å
• c: 12.596 ± 0.005 Å
• α: 87.073 ± 0.005°
• β: 78.284 ± 0.005°
• γ: 83.751 ± 0.005°
• Cell volume: 1004.4 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No