Information card for entry 7213397

Structure parameters

• Formula: C49 H31 Cl3 N2 S3
• Calculated formula: C49 H31 Cl3 N2 S3
• Title of publication: Core modified meso-aryl sapphyrins and rubyrins: structural and anion receptor properties
• Authors of publication: Srinivasan, Alagar; Anand, Venkataramana Rao G.; Pushpan, Simi K.; Chandrashekar, Tavarekere K.; Sugiura, Ken-ichi; Sakata, Yoshiteru
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2000
• Journal issue: 9
• Pages of publication: 1788
• a: 12.66 ± 0.01 Å
• b: 11.36 ± 0.02 Å
• c: 29.16 ± 0.02 Å
• α: 90°
• β: 95.51 ± 0.1°
• γ: 90°
• Cell volume: 4174 ± 9 ų
• Cell temperature: 234.2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 2.572
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No