Information card for entry 7713870

Structure parameters

• Formula: C100 H74 B4 F16 Fe3 N28
• Calculated formula: C100 H74 B4 F16 Fe3 N28
• SMILES: [Fe]1234([n]5c(c6[n]1cccc6)cccc5c1[n]4n4[Fe]567([n]8c(c9n5[n]5[Fe]%10%11%12([n]%13ccccc%13c%13[n]%10c(c5c9)ccc%13)[n]5c(c9[n]%12c(c%10[n]%11[nH]c(c%11nc(c%12ncccc%12)ccc%11)c%10)ccc9)cccc5)cccc8c5[n]7cccc5)[n]5c(c7[n]6cccc7)cccc5c4c1)[n]1c(c4[n]2c(c2[n]3[nH]c(c3nc(c5ncccc5)ccc3)c2)ccc4)cccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].N#CC.N#CC.N#CC.N#CC.[B](F)(F)(F)[F-]
• 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: 14.01 ± 0.003 Å
• b: 14.48 ± 0.003 Å
• c: 24.32 ± 0.005 Å
• α: 91.52 ± 0.03°
• β: 95.92 ± 0.03°
• γ: 107.67 ± 0.03°
• Cell volume: 4667.1 ± 1.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0976
• Residual factor for significantly intense reflections: 0.0938
• Weighted residual factors for significantly intense reflections: 0.2386
• Weighted residual factors for all reflections included in the refinement: 0.2416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.82656 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No