Information card for entry 7216107

Structure parameters

• Common name: 9-(3-methoxyphenyl)-9H-xanthen-9-ol aniline clathrate
• Chemical name: 9-(3-methoxyphenyl)-9H-xanthen-9-ol aniline clathrate
• Formula: C26 H23 N O3
• Calculated formula: C26 H23 N O3
• SMILES: OC1(c2c(Oc3c1cccc3)cccc2)c1cc(OC)ccc1.Nc1ccccc1
• Title of publication: Inclusion compounds of isomeric xanthenol hosts with aniline
• Authors of publication: Jacobs, Ayesha; Nassimbeni, Luigi R.; Taljaard, Jana H.
• Journal of publication: CrystEngComm
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 120
• Pages of publication: 731
• a: 13.501 ± 0.003 Å
• b: 8.8328 ± 0.0018 Å
• c: 17.207 ± 0.003 Å
• α: 90°
• β: 99.32 ± 0.03°
• γ: 90°
• Cell volume: 2024.9 ± 0.7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No