Information card for entry 1558991

Structure parameters

• Formula: C62 H44 Fe N8 O8 S2
• Calculated formula: C62 H44 Fe N8 O8 S2
• SMILES: c1(ccccc1/C=N/c1cc(S(=O)(=O)[O-])ccc1)O.[n]12cccc3c1c1[n](cccc1cc3)[Fe]132([n]2cccc4c2c2[n]3cccc2cc4)[n]2cccc3c2c2[n]1cccc2cc3.c1(ccccc1/C=N/c1cc(S(=O)(=O)[O-])ccc1)O
• Title of publication: Crystal Structure and Chromic Properties of an Iron(II) Complex Salt of a <i>N</i>-Salicylideneaniline Derivative
• Authors of publication: SUGIYAMA, Haruki; UEKUSA, Hidehiro
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2020
• Journal volume: 36
• Journal issue: 0
• Pages of publication: 31 - 32
• a: 26.951 ± 0.003 Å
• b: 10.8492 ± 0.0008 Å
• c: 21.899 ± 0.003 Å
• α: 90°
• β: 125.39 ± 0.019°
• γ: 90°
• Cell volume: 5220.1 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.071
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.1422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No