Information card for entry 4122135

Structure parameters

• Formula: C124 H96 Mo2 N26 O12 V3
• Calculated formula: C124 H96 Mo2 N26 O12 V3
• SMILES: [Mo]12(C#[N][V]34([N]#C[Mo](C#[N][V]56([N]#C1)([n]1cc(c(c7c1c1c(cc7)c(c(c[n]51)C)C)C)C)[n]1c5c7c(c(c(c[n]67)C)C)ccc5c(c(c1)C)C)(C#[N][V]15([N]#C2)([n]2cc(c(c6c2c2c(cc6)c(c(c[n]12)C)C)C)C)[n]1cc(c(c2c1c1c(cc2)c(c(c[n]51)C)C)C)C)(C#N)(C#N)C#N)([n]1cc(c(c2c1c1c(cc2)c(c(c[n]31)C)C)C)C)[n]1cc(c(c2c1c1c(cc2)c(c(c[n]41)C)C)C)C)(C#N)(C#N)C#N.N#CC.N#CC.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.OC
• Title of publication: Record antiferromagnetic coupling for a 3d/4d cyanide-bridged compound.
• Authors of publication: Pinkowicz, Dawid; Southerland, Heather; Wang, Xin-Yi; Dunbar, Kim R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 28
• Pages of publication: 9922 - 9924
• a: 19.55 ± 0.003 Å
• b: 25.687 ± 0.004 Å
• c: 24.744 ± 0.004 Å
• α: 90°
• β: 98.171 ± 0.002°
• γ: 90°
• Cell volume: 12300 ± 3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• 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: 0.227
• Residual factor for significantly intense reflections: 0.0979
• Weighted residual factors for significantly intense reflections: 0.2213
• Weighted residual factors for all reflections included in the refinement: 0.348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.196
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No