Information card for entry 7232940

Structure parameters

• Common name: N,N-bis(9-phenyl-9-thioxanthenyl)ethylenediamine: aniline (1:1)
• Formula: C46 H37 N3 S2
• Calculated formula: C46 H37 N3 S2
• Title of publication: Comparing the host behaviour of N,N′-bis(9-phenyl-9-thioxanthenyl)ethylenediamine and N,N′-bis(9-phenyl-9-xanthenyl)ethylenediamine in the presence of various alkylated aromatic and aniline guests: crystal engineering considerations
• Authors of publication: Barton, Benita; de Jager, Lize; Hosten, Eric C.
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 29
• Pages of publication: 4387
• a: 10.3099 ± 0.0003 Å
• b: 13.3066 ± 0.0004 Å
• c: 25.6537 ± 0.0008 Å
• α: 90°
• β: 91.686 ± 0.001°
• γ: 90°
• Cell volume: 3517.9 ± 0.18 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0634
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No