Information card for entry 4307578

Structure parameters

• Formula: C40 H44 Cl2 Fe N12 O8
• Calculated formula: C40 H44 Cl2 Fe N12 O8
• SMILES: c1ccc2c3[n]1[Fe]145([n]6c(c7[n]1nn(n7)CCCCCCC)ccc(c36)cc2)[n]1cccc2ccc3ccc([n]4c3c12)c1[n]5nn(n1)CCCCCCC.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• 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: 23.7115 ± 0.0004 Å
• b: 12.4063 ± 0.0003 Å
• c: 18.596 ± 0.0006 Å
• α: 90°
• β: 125.8 ± 0.001°
• γ: 90°
• Cell volume: 4436.9 ± 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: 0.1718
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.1882
• Weighted residual factors for all reflections included in the refinement: 0.2233
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No