Information card for entry 1569121

Structure parameters

• Formula: C16 H18 Cl N3
• Calculated formula: C16 H18 Cl N3
• SMILES: [Cl-].n1(c[n+](c2c1cccc2)Cc1ncccc1)C(C)C
• Title of publication: Photoluminescence control by atomically precise surface metallization of C-centered hexagold(i) clusters using N-heterocyclic carbenes.
• Authors of publication: Lei, Zhen; Zhao, Pei; Pei, Xiao-Li; Ube, Hitoshi; Ehara, Masahiro; Shionoya, Mitsuhiko
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 23
• Pages of publication: 6207 - 6215
• a: 9.26934 ± 0.00012 Å
• b: 14.15286 ± 0.00015 Å
• c: 12.30478 ± 0.00015 Å
• α: 90°
• β: 111.354 ± 0.0014°
• γ: 90°
• Cell volume: 1503.42 ± 0.03 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No