Information card for entry 1540403

Structure parameters

• Formula: C21 H23 B N7 P3 Pd
• Calculated formula: C21 H23 B N7 P3 Pd
• SMILES: [Pd]12([N]3N(C=PC=3)[B](N3C=PC=[N]13)(N1N=CP=C1)c1ccccc1)c1c(cccc1)C[N]2(C)C
• Title of publication: The first scorpionate ligand based on diazaphosphole.
• Authors of publication: Mlateček, Martin; Dostál, Libor; Růžičková, Zdeňka; Honzíček, Jan; Holubová, Jana; Erben, Milan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 46
• Pages of publication: 20242 - 20253
• a: 9.404 ± 0.0016 Å
• b: 15.931 ± 0.004 Å
• c: 16.528 ± 0.006 Å
• α: 90°
• β: 100.27 ± 0.02°
• γ: 90°
• Cell volume: 2436.5 ± 1.2 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.0354
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0545
• Weighted residual factors for all reflections included in the refinement: 0.0641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No