Information card for entry 4340818

Structure parameters

• Formula: C38 H70 B20 Cl4 N8 O6 Pd3
• Calculated formula: C38 H70 B20 Cl4 N8 O6 Pd3
• SMILES: [BH]1234[B]5678[BH]9%101[BH]1%113[BH]3%122[BH]2%13%14[BH]%15%16%17[BH]132[BH]%10%11%17[BH]89%16[C]17%14%15[C]46%12%13[C@H](c2[n](cccc2)[Pd]5([n]2ccccc2[C@H]1O)Cl)O.C[NH](C)[Pd](Cl)([NH](C)C)Cl.C(=O)N(C)C.[BH]1234[BH]567[BH]89%10[B]%11%12%13%14[C]%15379[C]34%11([BH]471[BH]125[BH]268[BH]5%10%12[BH]%1334[BH]7125)[C@H](c1cccc[n]1[Pd]%14(Cl)[n]1c([C@H]%15O)cccc1)O.C(=O)N(C)C
• Title of publication: Synthesis, Structure, and Catalytic Applications for ortho- and meta-Carboranyl Based NBN Pincer-Pd Complexes.
• Authors of publication: Tsang, Min Ying; Viñas, Clara; Teixidor, Francesc; Planas, José Giner; Conde, Nerea; SanMartin, Raul; Herrero, María Teresa; Domínguez, Esther; Lledós, Agustí; Vidossich, Pietro; Choquesillo-Lazarte, Duane
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 17
• Pages of publication: 9284 - 9295
• a: 10.6774 ± 0.0005 Å
• b: 10.98 ± 0.0004 Å
• c: 13.2409 ± 0.0006 Å
• α: 99.934 ± 0.002°
• β: 101.468 ± 0.002°
• γ: 102.624 ± 0.002°
• Cell volume: 1446.22 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0247
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0572
• Weighted residual factors for all reflections included in the refinement: 0.0581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No