Information card for entry 7022640

Structure parameters

• Formula: C88 H108 B2 Fe2 Mn2 N22 O12
• Calculated formula: C88 H108 B2 Fe2 Mn2 N22 O12
• SMILES: [BH]12n3[n](c(C)c4CCCc34)[Fe](C#[N][Mn]345[N](CC[N]5=Cc5cc(OC)ccc5O3)=Cc3cc(OC)ccc3O4)(C#N)(C#N)([n]3n1c1c(c3C)CCC1)[n]1n2c2c(c1C)CCC2.OC.OC
• Title of publication: Syntheses, structures, and magnetic properties of cyano- and phenoxide-bridged Fe(III)-Mn(III) tetrameric assemblies formed by blocked fac-Fe tricyanide with aliphatic rings.
• Authors of publication: Cho, Kyung Jin; Ryu, Dae Won; Lim, Kwang Soo; Lee, Woo Ram; Lee, Jin Wuk; Koh, Eui Kwan; Hong, Chang Seop
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 16
• Pages of publication: 5796 - 5804
• a: 9.506 ± 0.0019 Å
• b: 15.152 ± 0.003 Å
• c: 31.398 ± 0.006 Å
• α: 90°
• β: 92.33 ± 0.03°
• γ: 90°
• Cell volume: 4518.7 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0842
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1464
• Weighted residual factors for all reflections included in the refinement: 0.1623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.9 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No