Information card for entry 2239803

Structure parameters

• Chemical name: 3,10,14,21-Tetrakis(4-methoxyphenyl)pentacyclo[11.8.0.0^2,11^.0^4,9^.0^15,20^]henicosa-1(21),2,4(9),5,7,10,13,15(20),16,18-decaen-12-one chloroform monosolvate
• Formula: C50 H37 Cl3 O5
• Calculated formula: C49 H36 O5
• SMILES: c1cccc2c1c(c1c(c2c2ccc(OC)cc2)c2c(c3c(cccc3)c(c2C1=O)c1ccc(OC)cc1)c1ccc(OC)cc1)c1ccc(OC)cc1
• Title of publication: 3,10,14,21-Tetrakis(4-methoxyphenyl)pentacyclo[11.8.0.0^2,11^.0^4,9^.0^15,20^]henicosa-1(21),2,4(9),5,7,10,13,15(20),16,18-decaen-12-one chloroform monosolvate
• Authors of publication: Gopinath, S.; Narayanan, P.; Sethusankar, K.; Nandakumar, Meganathan; Mohanakrishnan, Arasambattu K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 8
• Pages of publication: o873 - o874
• a: 9.772 ± 0.0004 Å
• b: 12.0351 ± 0.0004 Å
• c: 17.3162 ± 0.0006 Å
• α: 90°
• β: 93.947 ± 0.001°
• γ: 90°
• Cell volume: 2031.68 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes