Information card for entry 4117989

Structure parameters

• Formula: C61 H45 B Cu F24 N3
• Calculated formula: C61 H45 B Cu F24 N3
• SMILES: [B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.c1(ccc2c3[n]1[Cu]([n]1c(ccc(c31)cc2)C(C)(C)C)C#[N]c1c(cccc1C)C)C(C)(C)C
• Title of publication: Exceptionally Long-Lived Luminescence from [Cu(I)(isocyanide)2(phen)]+ Complexes in Nanoporous Crystals Enables Remarkable Oxygen Gas Sensing
• Authors of publication: Conor S. Smith; Kent R. Mann
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 8786 - 8789
• a: 14.606 ± 0.004 Å
• b: 18.18 ± 0.005 Å
• c: 44.321 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11769 ± 6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 73
• Hermann-Mauguin space group symbol: I b c a
• Hall space group symbol: -I 2b 2c
• Residual factor for all reflections: 0.1341
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1449
• Weighted residual factors for all reflections included in the refinement: 0.1997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No