Information card for entry 7715321

Structure parameters

• Formula: C64 H66 B Fe N8 O2
• Calculated formula: C64 H66 B Fe N8 O2
• SMILES: [Fe]1234(Oc5c(C=[N]2Cc2[n]1nn(CCCCCC)c2)c1ccccc1cc5)Oc1c(C=[N]4Cc2[n]3nn(CCCCCC)c2)c2ccccc2cc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Impact of flexible hexyl chain ordering in a mononuclear spin crossover iron(III) complex.
• Authors of publication: Hagiwara, Hiroaki; Sonoda, Kento
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 13
• Pages of publication: 5851 - 5860
• a: 14.2177 ± 0.0004 Å
• b: 14.4364 ± 0.0004 Å
• c: 15.8796 ± 0.0004 Å
• α: 75.742 ± 0.003°
• β: 85.56 ± 0.002°
• γ: 61.152 ± 0.003°
• Cell volume: 2763.62 ± 0.16 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: 0.0669
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1545
• Weighted residual factors for all reflections included in the refinement: 0.1602
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No