Information card for entry 7053806

Structure parameters

• Formula: C18 H20 B2 Fe N12
• Calculated formula: C18 H20 B2 Fe N12
• SMILES: [Fe]1234([n]5n(ccc5)[BH](n5[n]1ccc5)n1[n]2ccc1)[n]1n(ccc1)[BH](n1[n]3ccc1)n1[n]4ccc1
• Title of publication: Re-investigation of the spin crossover phenomenon in the ferrous complex [Fe(HB(pz)3)2]
• Authors of publication: Salmon, Lionel; Molnár, Gábor; Cobo, Saioa; Oulié, Pascal; Etienne, Michel; Mahfoud, Tarik; Demont, Philippe; Eguchi, Akira; Watanabe, Hiroshi; Tanaka, Koichiro; Bousseksou, Azzedine
• Journal of publication: New Journal of Chemistry
• Year of publication: 2009
• Journal volume: 33
• Journal issue: 6
• Pages of publication: 1283
• a: 9.8404 ± 0.0006 Å
• b: 17.621 ± 0.002 Å
• c: 13.3148 ± 0.0014 Å
• α: 90°
• β: 97.068 ± 0.007°
• γ: 90°
• Cell volume: 2291.2 ± 0.4 ų
• Cell temperature: 420 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1676
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No