Information card for entry 7224976

Structure parameters

• Formula: C27 H36 Fe N6 O2 S2
• Calculated formula: C27 H36 Fe N6 O2 S2
• SMILES: [Fe]123([n]4cccc(OCCCC)c4C=[N]1CC(C)(C)C[N]2=Cc1[n]3cccc1OCCCC)(N=C=S)N=C=S
• Title of publication: Imparting hysteretic behavior to spin transition in neutral mononuclear complexes
• Authors of publication: Seredyuk, Maksym; Znovjyak, Kateryna; Muñoz, M. Carmen; Galyametdinov, Yurii; Fritsky, Igor O.; Real, Jose A.
• Journal of publication: RSC Adv.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 46
• Pages of publication: 39627
• a: 11.7945 ± 0.0002 Å
• b: 20.7553 ± 0.0002 Å
• c: 12.0487 ± 0.0002 Å
• α: 90°
• β: 95.033 ± 0.001°
• γ: 90°
• Cell volume: 2938.13 ± 0.08 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0466
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No