Information card for entry 2300758

Structure parameters

• Formula: C36 H31 Au I4 O2 P2
• Calculated formula: C36 H31 Au I4 O2 P2
• SMILES: [Au](I)(I)(I)[I-].[P+](O)(c1ccccc1)(c1ccccc1)c1ccccc1.P(=O)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: The use of effective core potentials in Hirshfeld atom refinement: making quantum crystallography faster in NoSpherA2
• Authors of publication: Kleemiss, Florian; Meurer, Florian; Shenderovich, Ilya G.; Bodensteiner, Michael
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2025
• Journal volume: 58
• Journal issue: 2
• a: 9.23767 ± 0.00005 Å
• b: 10.52981 ± 0.00005 Å
• c: 10.54412 ± 0.00007 Å
• α: 102.093 ± 0.0005°
• β: 112.84 ± 0.0006°
• γ: 90.4679 ± 0.0004°
• Cell volume: 919.677 ± 0.01 ų
• Cell temperature: 100 ± 0.15 K
• Ambient diffraction temperature: 100 ± 0.15 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No