Information card for entry 1506887

Structure parameters

• Formula: C88 H80 N8 O12
• Calculated formula: C88 H80 N8 O12
• SMILES: Oc1c2cc(c(O)c1)C(C)c1c(O)cc(O)c(c1)C(C)c1c(O)cc(O)c(c1)C(C)c1c(O)cc(O)c(c1)C2C.O=C(c1ccccc1)C(=O)c1ccccc1.O=C(c1ccccc1)C(=O)c1ccccc1.c1nccn1Cc1ccc(cc1)Cn1ccnc1.c1nccn1Cc1ccc(cc1)Cn1cncc1
• Title of publication: Structure and photoluminescence of a benzil nanocolumn in a C-methylcalix[4]resorcinarene-based framework.
• Authors of publication: Ma, Bao-Qing; Vieira Ferreira, Luis F.; Coppens, Philip
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 7
• Pages of publication: 1087 - 1090
• a: 14.9262 ± 0.0015 Å
• b: 15.3584 ± 0.001 Å
• c: 17.1309 ± 0.0013 Å
• α: 111.443 ± 0.004°
• β: 95.318 ± 0.003°
• γ: 90.261 ± 0.003°
• Cell volume: 3636.4 ± 0.5 ų
• Cell temperature: 90 ± 1 K
• Ambient diffraction temperature: 90 ± 1 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: 0.0973
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 0.917
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No