Information card for entry 7232943

Structure parameters

• Common name: N,N-bis(9-phenyl-9-thioxanthenyl)ethylenediamine: N-methylaniline (1:1)
• Formula: C47 H41 N3 S2
• Calculated formula: C47 H41 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: 10.5138 ± 0.0007 Å
• b: 13.5904 ± 0.0009 Å
• c: 13.7298 ± 0.0009 Å
• α: 84.174 ± 0.003°
• β: 86.227 ± 0.003°
• γ: 70.04 ± 0.003°
• Cell volume: 1833.4 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No