Information card for entry 7115414

Structure parameters

• Formula: C57 H69 Cu6 N15 O0
• Calculated formula: C57 H69 Cu6 N15
• SMILES: [Cu]1[n]2n3[Cu]n4[n]5[Cu][n]6n1c(C)c(c6C)Cc1cc(c(nc1C)C)Cc1c(n6[Cu]n7[n]([Cu]n8[n]([Cu][n]6c1C)c(c(c8C)Cc1cc(Cc(c5C)c4C)c(C)nc1C)C)c(c(c7C)Cc1cc(c(nc1C)C)Cc(c2C)c3C)C)C
• Title of publication: A dual-emitting Cu6-Cu2-Cu6 cluster as a self-calibrated, wide-range luminescent molecular thermometer
• Authors of publication: Jun-Hao Wang; Mian Li; Ji Zheng; Xiao-Chun Huang; Dan Li
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 9115
• a: 9.3 ± 0.002 Å
• b: 15.907 ± 0.004 Å
• c: 20.499 ± 0.005 Å
• α: 90.581 ± 0.005°
• β: 92.286 ± 0.005°
• γ: 90.567 ± 0.006°
• Cell volume: 3029.8 ± 1.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1662
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1476
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No