Information card for entry 4318952

Structure parameters

• Formula: C6 H9 Br2 N3 O3.5 Re
• Calculated formula: C6 H9 Br2 N3 O3.5 Re
• SMILES: [Re]12(Br)(Br)(=O)OC(=O)[C@@H]([NH2]2)Cc2[n]1c[nH]c2.O
• Title of publication: Oxorhenium(V) Complexes with the Non-Sulfur-Containing Amino Acid Histidine
• Authors of publication: Christian Tessier; Fernande D. Rochon; André L. Beauchamp
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 6527 - 6536
• a: 12.25 ± 0.002 Å
• b: 12.25 ± 0.002 Å
• c: 16.02 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2404 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.0795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No