Information card for entry 7014721

Structure parameters

• Formula: C43 H61 F12 Fe2 N20 O P2
• Calculated formula: C43 H61 F12 Fe2 N20 O P2
• SMILES: [Fe]12345[N](CCN(CC[N]2=Cc2[n]3[nH]c(c2)C)CC[N]4=Cc2[n]5[nH]c(c2)C)=Cc2[n]1[nH]c(c2)C.[Fe]12345[N](CCN(CC[N]2=Cc2n3nc(c2)C)CC[N]4=Cc2n5nc(c2)C)=Cc2n1nc(c2)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].OC
• Title of publication: Synthesis and characterization of homo- and heterodinuclear M(II)-M'(III) (M(II) = Mn or Fe, M'(III) = Fe or Co) mixed-valence supramolecular pseudo-dimers. The effect of hydrogen bonding on spin state selection of M(II).
• Authors of publication: Brewer, Cynthia T.; Brewer, Greg; Butcher, Ray J.; Carpenter, Everett E.; Schmiedekamp, Ann M.; Schmiedekamp, Carl; Straka, Alison; Viragh, Carol; Yuzefpolskiy, Yevgeniy; Zavalij, Peter
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 1
• Pages of publication: 181 - 194
• a: 12.0249 ± 0.0006 Å
• b: 12.2729 ± 0.0006 Å
• c: 18.5072 ± 0.0011 Å
• α: 103.106 ± 0.001°
• β: 95.299 ± 0.001°
• γ: 95.477 ± 0.001°
• Cell volume: 2629.6 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0901
• 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