Information card for entry 4318951

Structure parameters

• Formula: C6 H9 Cl2 N3 O3.5 Re
• Calculated formula: C6 H9 Cl2 N3 O3.5 Re
• SMILES: [Re]12(Cl)(Cl)(=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: 12.097 ± 0.009 Å
• b: 12.097 Å
• c: 15.843 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2318 ± 2 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: 0.0333
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No