Information card for entry 7713881

Structure parameters

• Formula: C100 H71 B4 F16 Fe3 N28
• Calculated formula: C100 H71 B4 F16 Fe3 N28
• Title of publication: Structural dynamics of a thermally silent triiron(II) spin crossover defect grid complex.
• Authors of publication: Velazquez-Garcia, Jose de Jesus; Basuroy, Krishnayan; Storozhuk, Darina; Wong, Joanne; Demeshko, Serhiy; Meyer, Franc; Henning, Robert; Techert, Simone
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• a: 14.18 ± 0.003 Å
• b: 14.6 ± 0.003 Å
• c: 24.76 ± 0.005 Å
• α: 90.58 ± 0.03°
• β: 95.74 ± 0.03°
• γ: 108.93 ± 0.03°
• Cell volume: 4820 ± 2 ų
• Cell temperature: 270 K
• Ambient diffraction temperature: 270 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0675
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.2002
• Weighted residual factors for all reflections included in the refinement: 0.2103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.6199 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No