Information card for entry 1560095

Structure parameters

• Formula: C36 H53 B N6 O3 P2 Pd W
• Calculated formula: C36 H53 B N6 O3 P2 Pd W
• SMILES: [W]12([n]3n(ccc3)[BH](n3[n]1ccc3)n1[n]2ccc1)(C#[O][Pd]12[P](Cc3c2c(ccc3)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)(C#[O])C#[O]
• Title of publication: Bifunctional activation of amine-boranes by the W/Pd bimetallic analogs of “frustrated Lewis pairs”
• Authors of publication: Osipova, Elena S.; Gulyaeva, Ekaterina S.; Gutsul, Evgenii I.; Kirkina, Vladislava A.; Pavlov, Alexander A.; Nelyubina, Yulia V.; Rossin, Andrea; Peruzzini, Maurizio; Epstein, Lina M.; Belkova, Natalia V.; Filippov, Oleg A.; Shubina, Elena S.
• Journal of publication: Chemical Science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 3682 - 3692
• a: 16.8853 ± 0.0007 Å
• b: 15.2569 ± 0.0007 Å
• c: 15.7122 ± 0.0008 Å
• α: 90°
• β: 91.701 ± 0.001°
• γ: 90°
• Cell volume: 4046 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 8
• 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: 0.0609
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No