Information card for entry 7721085

Structure parameters

• Common name: sql-1-Fe-NCS?2MB
• Formula: C36 H32 Fe N6 S2
• Calculated formula: C36 H32 Fe N6 S2
• Title of publication: Aromatic guest-induced layer expansion and phase switching in a 2D square lattice coordination network.
• Authors of publication: Wang, Shi-Qiang; Darwish, Shaza; Xu, Shan; Wang, Rong; Zaworotko, Michael J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2026
• Journal volume: 55
• Journal issue: 20
• Pages of publication: 8033 - 8039
• a: 21.3414 ± 0.0011 Å
• b: 11.5792 ± 0.0006 Å
• c: 12.9982 ± 0.0006 Å
• α: 90°
• β: 99.303 ± 0.001°
• γ: 90°
• Cell volume: 3169.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.1032
• Residual factor for significantly intense reflections: 0.0879
• Weighted residual factors for significantly intense reflections: 0.2224
• Weighted residual factors for all reflections included in the refinement: 0.235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No