Information card for entry 7710982

Structure parameters

• Formula: C49 H23 Au N10 O2 S4
• Calculated formula: C49 H23 Au N10 O2 S4
• SMILES: [Au]123n4c5=C(c6n1c(c1n2c(C(=c2[n]3c(C(=c4cc5)c3ccc(OC)c4c3cc(OC)cc4)cc2)c2ccc(C#N)cc2)c(SC#N)c1SC#N)c(SC#N)c6SC#N)c1ccc(cc1)C#N
• Title of publication: NIR-emissive, singlet-oxygen-sensitizing gold tetra(thiocyano)corroles
• Authors of publication: Sahu, Kasturi; Angeloni, Sara; Conradie, Jeanet; Villa, Marco; Nayak, Manisha; Ghosh, Abhik; Ceroni, Paola; Kar, Sanjib
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 52.0552 ± 0.0006 Å
• b: 51.4324 ± 0.0005 Å
• c: 7.14602 ± 0.00008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 19132.2 ± 0.4 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.079
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.1601
• Weighted residual factors for all reflections included in the refinement: 0.1633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No