Information card for entry 7220338

Structure parameters

• Formula: C17 H21 Fe N5 O2 Se2
• Calculated formula: C17 H21 Fe N5 O2 Se2
• SMILES: [Fe]1234([O]5CC[N]3=C(c3[n]2c(C(C)=[N]4CC[O]1CC5)ccc3)C)([N]=C=[Se])[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: 7.1138 ± 0.0005 Å
• b: 11.8204 ± 0.0008 Å
• c: 12.7513 ± 0.0008 Å
• α: 88.872 ± 0.005°
• β: 77.488 ± 0.005°
• γ: 87.918 ± 0.005°
• Cell volume: 1046 ± 0.12 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 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: 0.1801
• Residual factor for significantly intense reflections: 0.1403
• Weighted residual factors for significantly intense reflections: 0.3974
• Weighted residual factors for all reflections included in the refinement: 0.4351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.584
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No