Information card for entry 7252050

Structure parameters

• Formula: C31 H35 Fe N4 O7 S
• Calculated formula: C31 H35 Fe N4 O7 S
• Title of publication: Crystal engineering of p-sulfocinnamic acid into mononuclear cationic Fe(ii), Co(ii) and Fe(iii) complexes
• Authors of publication: Li, Xiaochun; Wong, Joanne W. L.; Wang, Mengmeng; Draoui, Youssef; Wolff, Mariusz; Robeyns, Koen; Rotaru, Aurelian; Garcia, Yann
• Journal of publication: CrystEngComm
• Year of publication: 2026
• a: 7.77903 ± 0.00018 Å
• b: 19.1459 ± 0.0005 Å
• c: 23.0014 ± 0.0005 Å
• α: 90°
• β: 94.621 ± 0.002°
• γ: 90°
• Cell volume: 3414.61 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No