Information card for entry 7246567

Structure parameters

• Formula: C41 H31 N9 S3
• Calculated formula: C41 H31 N9 S3
• SMILES: s1cc(nc1)c1n(c2c(n1)cccc2)Cc1c(c(c(c(c1)Cn1c(nc2c1cccc2)c1ncsc1)C)Cn1c(nc2c1cccc2)c1ncsc1)C
• Title of publication: A double ouroboros-shaped noncovalent molecular dimer
• Authors of publication: Kedia, Moon; Soumya, K. R.; Phukon, Upasana; Mishra, Isha; Borkar, Reema L.; Vengadeshwaran, Palanichamy; Bhol, Mamina; Sathiyendiran, Malaichamy
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 17
• Pages of publication: 2518 - 2522
• a: 16.252 ± 0.0005 Å
• b: 9.079 ± 0.0003 Å
• c: 23.6755 ± 0.0006 Å
• α: 90°
• β: 94.965 ± 0.003°
• γ: 90°
• Cell volume: 3480.26 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1051
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1678
• Weighted residual factors for all reflections included in the refinement: 0.1993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No