Information card for entry 7711916

Structure parameters

• Formula: C15 H11 N6 O3 Re
• Calculated formula: C15 H11 N6 O3 Re
• SMILES: C(#[O])[Re]1(C#[O])(C#[O])([NH3])[n]2ccccc2c2n1nc(c1ccccn1)n2
• Title of publication: A neutral mononuclear rhenium(I) complex with a rare <i>in situ</i>-generated triazolyl ligand for the luminescence "turn-on" detection of histidine.
• Authors of publication: Thanasekaran, Pounraj; Huang, Jui-Hsiang; Jhou, Cing-Rou; Tsao, Hsiang-Chun; Mendiratta, Shruti; Su, Cing-Huei; Liu, Ching-Ping; Liu, Yen-Hsiang; Huang, Jui-Hsien; Lu, Kuang-Lieh
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• Journal volume: 52
• Journal issue: 3
• Pages of publication: 703 - 709
• a: 6.0777 ± 0.0001 Å
• b: 22.5621 ± 0.0005 Å
• c: 22.9459 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3146.47 ± 0.12 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0219
• Residual factor for significantly intense reflections: 0.0193
• Weighted residual factors for significantly intense reflections: 0.0428
• Weighted residual factors for all reflections included in the refinement: 0.044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No