Information card for entry 7128048

Structure parameters

• Chemical name: Bis-[2-(4-dodecylpyrazol-1-yl)-6-(pyrazol-1-yl)pyridine]iron(II)ditetrafluoroborate
• Formula: C46 H66 B2 F8 Fe N10
• Calculated formula: C46 H66 B2 F8 Fe N10
• SMILES: [Fe]1234([n]5c(cccc5n5[n]2cc(c5)CCCCCCCCCCCC)n2[n]1ccc2)[n]1c(cccc1n1[n]4cc(c1)CCCCCCCCCCCC)n1[n]3ccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: The flexibility of long chain substituents influences spin-crossover in isomorphous lipid bilayer crystals.
• Authors of publication: Galadzhun, Iurii; Kulmaczewski, Rafal; Shahid, Namrah; Cespedes, Oscar; Howard, Mark J.; Halcrow, Malcolm A.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 33
• Pages of publication: 4039 - 4042
• a: 10.8639 ± 0.0002 Å
• b: 15.2602 ± 0.0003 Å
• c: 30.1058 ± 0.0006 Å
• α: 97.198 ± 0.002°
• β: 97.749 ± 0.002°
• γ: 90.119 ± 0.002°
• Cell volume: 4905.63 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1937
• Residual factor for significantly intense reflections: 0.0755
• Weighted residual factors for significantly intense reflections: 0.1659
• Weighted residual factors for all reflections included in the refinement: 0.2162
• Goodness-of-fit parameter for all reflections included in the refinement: 0.88
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No