Information card for entry 7017637

Structure parameters

• Formula: C47 H36 Fe N6 O2 P
• Calculated formula: C47 H36 Fe N6 O2 P
• SMILES: [Fe]12(C#N)(C#N)(C#N)[n]3cccc4cccc(c34)N1C(=O)c1c3ccccc3cc[n]21.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.CO
• Title of publication: Syntheses, structures, and magnetic characterizations of cyanide-bridged Fe(III)Mn(III) chains constructed by mer-Fe(iii)tricyanide and Mn(iii) Schiff bases: Magnetostructural relationship.
• Authors of publication: Yoo, In Young; Won Ryu, Dae; Hee Yoon, Jung; Ram Sohn, Ah; Soo Lim, Kwang; Ki Cho, Beong; Kwan Koh, Eui; Seop Hong, Chang
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 6
• Pages of publication: 1776 - 1785
• a: 9.0359 ± 0.0008 Å
• b: 15.6389 ± 0.0014 Å
• c: 15.8476 ± 0.0014 Å
• α: 65.717 ± 0.003°
• β: 79.311 ± 0.003°
• γ: 79.589 ± 0.003°
• Cell volume: 1992.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1929
• Residual factor for significantly intense reflections: 0.1352
• Weighted residual factors for significantly intense reflections: 0.2573
• Weighted residual factors for all reflections included in the refinement: 0.2813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.227
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No