Information card for entry 4307579

Structure parameters

• Formula: C40 H44 B2 F8 Fe N12
• Calculated formula: C40 H44 B2 F8 Fe N12
• SMILES: [B](F)(F)(F)[F-].c1ccc2c3[n]1[Fe]145([n]6c(c7[n]1nn(n7)CCCCCCC)ccc(c36)cc2)[n]1cccc2ccc3ccc([n]4c3c12)c1[n]5nn(n1)CCCCCCC.[B](F)(F)(F)[F-]
• Title of publication: Spin Crossover in a Series of Iron(II) Complexes of 2-(2-Alkyl-2H-tetrazol-5-yl)-1,10-phenanthroline: Effects of Alkyl Side Chain, Solvent, and Anion
• Authors of publication: Wen Zhang; Fei Zhao; Tao Liu; Mei Yuan; Zhe-Ming Wang; Song Gao
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 2541 - 2555
• a: 23.4991 ± 0.0004 Å
• b: 12.3063 ± 0.0003 Å
• c: 18.5483 ± 0.0007 Å
• α: 90°
• β: 125.621 ± 0.002°
• γ: 90°
• Cell volume: 4360.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1849
• Residual factor for significantly intense reflections: 0.0802
• Weighted residual factors for significantly intense reflections: 0.205
• Weighted residual factors for all reflections included in the refinement: 0.2409
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No