Information card for entry 4111075

Structure parameters

• Formula: C10 H7 Br N3 O5 Re
• Calculated formula: C10 H7 Br N3 O5 Re
• SMILES: [Re]12(OC(=O)C[NH]2Nc2[n]1cc(Br)cc2)(C#[O])(C#[O])C#[O]
• Title of publication: Linkage Effects on Binding Affinity and Activation of GPR30 and Estrogen Receptors ERα/β with Tridentate Pyridin-2-yl Hydrazine Tricarbonyl-Re/99mTc(I) Chelates
• Authors of publication: Chinnasamy Ramesh; Bj Bryant; Tapan Nayak; Chetana M. Revankar; Tamara Anderson; Kathryn E. Carlson; John A. Katzenellenbogen; Larry A. Sklar; Jeffrey P. Norenberg; Eric R. Prossnitz; Jeffrey B. Arterburn
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 14476 - 14477
• a: 15.0389 ± 0.0006 Å
• b: 9.5664 ± 0.0004 Å
• c: 9.5827 ± 0.0004 Å
• α: 90°
• β: 104.815 ± 0.002°
• γ: 90°
• Cell volume: 1332.81 ± 0.1 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• 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: 0.0595
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections included in the refinement: 0.0754
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No