Information card for entry 7042009

Structure parameters

• Chemical name: MTS57
• Formula: C22 H27 Au Br N4 O2
• Calculated formula: C22 H27 Au Br N4 O2
• SMILES: [Au](=C1N(c2c(N1CC)cccc2)CCO)=C1N(c2c(N1CC)cccc2)CCO.[Br-]
• Title of publication: Synthesis of hydroxyl-functionalized N-heterocyclic carbene gold(i) complexes and peptide conjugates.
• Authors of publication: Diehl, Tobias; Krause, Melanie T. S.; Ueberlein, Sven; Becker, Stefanie; Trommer, Aline; Schnakenburg, Gregor; Engeser, Marianne
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 9
• Pages of publication: 2988 - 2997
• a: 9.8436 ± 0.0009 Å
• b: 9.7838 ± 0.0011 Å
• c: 11.9428 ± 0.0014 Å
• α: 93.827 ± 0.009°
• β: 94.488 ± 0.008°
• γ: 93.486 ± 0.008°
• Cell volume: 1141.6 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.1717
• Residual factor for significantly intense reflections: 0.0983
• Weighted residual factors for significantly intense reflections: 0.2178
• Weighted residual factors for all reflections included in the refinement: 0.2478
• Goodness-of-fit parameter for all reflections included in the refinement: 0.899
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No