Information card for entry 7220335

Structure parameters

• Formula: C17 H21 Fe N5 O2 S2
• Calculated formula: C17 H21 Fe N5 O2 S2
• SMILES: [O]12CC[N]3=C(c4[n]5c(C(=[N]6CC[O](CC1)[Fe]2356(N=C=S)N=C=S)C)ccc4)C
• 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: 7.0081 ± 0.0014 Å
• b: 11.651 ± 0.004 Å
• c: 12.321 ± 0.003 Å
• α: 88.883 ± 0.014°
• β: 78.274 ± 0.015°
• γ: 87.09 ± 0.02°
• Cell volume: 983.7 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0751
• Residual factor for significantly intense reflections: 0.0729
• Weighted residual factors for significantly intense reflections: 0.1709
• Weighted residual factors for all reflections included in the refinement: 0.1776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No