Information card for entry 7213396

Structure parameters

• Formula: C48 H30 N2 O Se2
• Calculated formula: C48 H30 N2 O Se2
• SMILES: [se]1c2ccc1c1[se]c(cc1)C(=c1nc(cc1)C(=c1oc(cc1)=C(c1nc(cc1)=C2c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• 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: 12.638 ± 0.004 Å
• b: 14.765 ± 0.003 Å
• c: 10.037 ± 0.002 Å
• α: 94.23 ± 0.02°
• β: 100.79 ± 0.02°
• γ: 108.72 ± 0.02°
• Cell volume: 1724.3 ± 0.8 ų
• Cell temperature: 142.2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.266
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No