Information card for entry 7710318

Structure parameters

• Formula: C76 H52 Br4 Fe2 N12 S4
• Calculated formula: C76 H52 Br4 Fe2 N12 S4
• Title of publication: High temperature spin crossover behaviour of mononuclear bis-(thiocyanato)iron(II) complexes with judiciously designed bidentate N-donor Schiff bases with varying substituents.
• Authors of publication: Bhar, Kishalay; Guo, Wenbin; Gonidec, Mathieu; Nikhil Raj M, Venkata; Bhatt, Surabhi; Perdih, Franc; Guionneau, Philippe; Chastanet, Guillaume; Sharma, Anuj K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2022
• Journal volume: 51
• Journal issue: 24
• Pages of publication: 9302 - 9313
• a: 17.6816 ± 0.0011 Å
• b: 17.6816 ± 0.0011 Å
• c: 12.1451 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3797 ± 0.5 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250.15 K
• Number of distinct elements: 6
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No