Information card for entry 7131133

Structure parameters

• Formula: C33 H39 N8 O2 W
• Calculated formula: C33 H39 N8 O2 W
• SMILES: [W]1234(OC(=N[N]2=C(C)c2[n]3c(ccc2)C(=[N]4N=C(O1)c1ccccc1)C)c1ccccc1)(C#N)C#N.[N+](CC)(CC)(CC)CC
• 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: 22.4973 ± 0.0006 Å
• b: 10.7901 ± 0.0003 Å
• c: 13.0307 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3163.18 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0612
• Weighted residual factors for all reflections included in the refinement: 0.0639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No