Information card for entry 7053804

Structure parameters

• Formula: C18 H20 B2 Fe N12
• Calculated formula: C18 H20 B2 Fe N12
• SMILES: c1cc[n]2n1[BH]1n3ccc[n]3[Fe]342([n]2cccn12)[n]1cccn1[BH](n1ccc[n]31)n1ccc[n]41
• 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: 9.9 ± 0.002 Å
• b: 17.02 ± 0.003 Å
• c: 12.89 ± 0.003 Å
• α: 90°
• β: 96.53 ± 0.03°
• γ: 90°
• Cell volume: 2157.8 ± 0.8 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 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: 0.0344
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No