Information card for entry 4086720

Structure parameters

• Formula: C32 H27 Cl N3 O6 Re
• Calculated formula: C32 H27 Cl N3 O6 Re
• SMILES: [Re]12([N](Cc3ccc(cc3)C(=O)O)(Cc3[n]1c1c(cc3)cccc1)Cc1[n]2c2c(cc1)cccc2)(C#[O])(C#[O])C#[O].[Cl-].OC
• Title of publication: Efficient Reagent-Saving Method for the N-Terminal Labeling of Bioactive Peptides with Organometallic Carboxylic Acids by Solid-Phase Synthesis
• Authors of publication: Slootweg, Jack C.; Albada, H. Bauke; Siegmund, Daniel; Metzler-Nolte, Nils
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 18
• Pages of publication: 3192
• a: 9.434 ± 0.0002 Å
• b: 10.4154 ± 0.0003 Å
• c: 16.3142 ± 0.0005 Å
• α: 92.057 ± 0.003°
• β: 96.839 ± 0.002°
• γ: 101.301 ± 0.002°
• Cell volume: 1557.86 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0598
• Weighted residual factors for all reflections included in the refinement: 0.0623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No