Information card for entry 1566936

Structure parameters

• Common name: [LGaCu]2B12Cl12
• Formula: C78 H120 B12 Cl12 Cu2 Ga2 N8 P6
• Calculated formula: C52 H80 B8 Cl8 Cu1.33333 Ga1.33333 N5.33333 P4
• SMILES: [B]1234(Cl)[B]567([B]89%10([B]%11%12%13([B]%14%15%16([B]%171([B]13%14([B]258([B]9%11%151Cl)Cl)Cl)([B]1%12%16([B]6%10%13([B]47%171Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl.c12ccccc1N1C[P](C(C)C)(C(C)C)[Cu]34[Ga]561[N]2(c1ccccc1N5C[P]3(C(C)C)C(C)C)c1ccccc1N6C[P]4(C(C)C)C(C)C.c12ccccc1N1C[P](C(C)C)(C(C)C)[Cu]34[P](CN5c6c(cccc6)[N]62c2ccccc2N(C[P]3(C(C)C)C(C)C)[Ga]1456)(C(C)C)C(C)C
• Title of publication: One-electron bonds in copper-aluminum and copper-gallium complexes.
• Authors of publication: Graziano, Brendan J.; Scott, Thais R.; Vollmer, Matthew V.; Dorantes, Michael J.; Young, Jr, Victor G; Bill, Eckhard; Gagliardi, Laura; Lu, Connie C.
• Journal of publication: Chemical science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 22
• Pages of publication: 6525 - 6531
• a: 14.9147 ± 0.0015 Å
• b: 14.9147 ± 0.0015 Å
• c: 26.629 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5130 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 165
• Hermann-Mauguin space group symbol: P -3 c 1
• Hall space group symbol: -P 3 2"c
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.1368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No