Information card for entry 7042004

Structure parameters

• Chemical name: TD45
• Formula: C26 H42 Au F6 N6 O8 P
• Calculated formula: C26 H42 Au F6 N6 O8 P
• SMILES: [Au](=C1N(C=CN1C)CCOC(=O)CNC(=O)OC(C)(C)C)=C1N(C=CN1C)CCOC(=O)CNC(=O)OC(C)(C)C.[P](F)(F)(F)(F)(F)[F-]
• 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: 12.3278 ± 0.0006 Å
• b: 9.1978 ± 0.0004 Å
• c: 32.2351 ± 0.0014 Å
• α: 90°
• β: 90.654 ± 0.003°
• γ: 90°
• Cell volume: 3654.9 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 7
• 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: 0.1198
• Residual factor for significantly intense reflections: 0.1095
• Weighted residual factors for significantly intense reflections: 0.2425
• Weighted residual factors for all reflections included in the refinement: 0.248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.242
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No