Information card for entry 4505026

Structure parameters

• Formula: C39 H30 N2 O
• Calculated formula: C39 H30 N2 O
• SMILES: n1ccc(c2ccc3c4c(C5(c3c2)c2ccccc2c2ccc(cc52)c2ccncc2)cccc4)cc1.O1CCCC1
• Title of publication: A Novel Right-Angled Ligand that Forms Polymeric Metal−Organic Frameworks with Nanometer-Sized Square Cavities
• Authors of publication: Wong, Ken-Tsung; Liao, Yuan-Li; Peng, Ying-Chu; Wang, Chih-Chieh; Lin, Sue-Yi; Yang, Cheng-Han; Tseng, Shih-Min; Lee, Gene-Hsiang; Peng, Shie-Ming
• Journal of publication: Crystal Growth & Design
• Year of publication: 2005
• Journal volume: 5
• Journal issue: 2
• Pages of publication: 667
• a: 18.3445 ± 0.0011 Å
• b: 9.5239 ± 0.0006 Å
• c: 17.1652 ± 0.0011 Å
• α: 90°
• β: 94.466 ± 0.001°
• γ: 90°
• Cell volume: 2989.8 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1704
• Residual factor for significantly intense reflections: 0.0974
• Weighted residual factors for significantly intense reflections: 0.3001
• Weighted residual factors for all reflections included in the refinement: 0.3272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.231
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No