Information card for entry 4514925

Structure parameters

• Formula: C44 H56 B18 Cl18 O2 P2 Pd2
• Calculated formula: C44 H56 B18 Cl18 O4 P2 Pd2
• SMILES: [B]12345[B]678([B]9%10%11([B]%121([B]1%132([B]236([B]379([B]%10%121([B]%1323Cl)Cl)Cl)Cl)Cl)([C]48%11[P](c1ccccc1)(c1ccccc1)[Pd](CC[Pd]1([O]2CCCC2)[P]([C]234[B]678([B]9%102([B]2%113([B]346([B]467([B]789([B]8%102([B]%1134([B]678Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)[Cl]1)(c1ccccc1)c1ccccc1)([O]1CCCC1)[Cl]5)Cl)Cl)Cl.C1CCCO1.C1CCCO1
• Title of publication: Characterization of Reactive Organometallic Species via MicroED.
• Authors of publication: Jones, Christopher G.; Asay, Matthew; Kim, Lee Joon; Kleinsasser, Jack F.; Saha, Ambarneil; Fulton, Tyler J.; Berkley, Kevin R.; Cascio, Duilio; Malyutin, Andrey G.; Conley, Matthew P.; Stoltz, Brian M.; Lavallo, Vincent; Rodríguez, José A; Nelson, Hosea M.
• Journal of publication: ACS central science
• Year of publication: 2019
• Journal volume: 5
• Journal issue: 9
• Pages of publication: 1507 - 1513
• a: 13.05 ± 0.003 Å
• b: 12.04 ± 0.002 Å
• c: 13.06 ± 0.003 Å
• α: 107.57 ± 0.03°
• β: 91.15 ± 0.03°
• γ: 123.19 ± 0.03°
• Cell volume: 1592.4 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.2155
• Residual factor for significantly intense reflections: 0.1822
• Weighted residual factors for significantly intense reflections: 0.3798
• Weighted residual factors for all reflections included in the refinement: 0.4004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.929
• Diffraction radiation wavelength: 0.01969 Å
• Diffraction radiation type: 300KeVelectrons
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No