Information card for entry 7131131

Structure parameters

• Formula: C29 H24 N6 O3 W
• Calculated formula: C29 H24 N6 O3 W
• SMILES: [W]1234(OC(=N[N]2=C(C)c2[n]3c(ccc2)C(=[N]4N=C(O1)c1ccccc1)C)c1ccccc1)([n]1ccccc1)C#[O]
• Title of publication: (Et₄N)[W^III(DAPBH)(CN)₂], the first pentagonal-bipyramidal W(III) complex with unquenched orbital angular momentum: a novel Ising-type magnetic building block for single-molecule magnets.
• Authors of publication: Manakin, Yu V.; Mironov, V. S.; Bazhenova, T. A.; Yakushev, I. A.; Gilmutdinov, I. F.; Simonov, S. V.; Yagubskii, E. B.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 5
• Pages of publication: 643 - 646
• a: 7.9393 ± 0.0016 Å
• b: 21.1967 ± 0.0012 Å
• c: 14.8915 ± 0.0011 Å
• α: 90°
• β: 92.545 ± 0.005°
• γ: 90°
• Cell volume: 2503.6 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0259
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for significantly intense reflections: 0.0605
• Weighted residual factors for all reflections included in the refinement: 0.0621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.74503 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No