Information card for entry 7053260

Structure parameters

• Common name: 1:2 complex of 1,4-di(bis(4'-hydroxyphenyl)methyl)benzene and N,N'-pyrazinedioxide
• Chemical name: 1:2 complex of 1,4-di[bis(4'-hydroxyphenyl)methyl]benzene and N,N'-pyrazinedioxide
• Formula: C40 H34 N4 O8
• Calculated formula: C40 H34 N4 O8
• SMILES: c1(O)ccc(cc1)C(c1ccc(O)cc1)c1ccc(C(c2ccc(cc2)O)c2ccc(O)cc2)cc1.n1(=O)ccn(=O)cc1.n1(=O)ccn(=O)cc1
• Title of publication: Supramolecular networks of a H-shaped aromatic phenol host
• Authors of publication: Thakuria, Ranjit; Sarma, Bipul; Nangia, Ashwini
• Journal of publication: New Journal of Chemistry
• Year of publication: 2010
• Journal volume: 34
• Journal issue: 4
• Pages of publication: 623
• a: 13.064 ± 0.002 Å
• b: 7.6296 ± 0.0011 Å
• c: 16.929 ± 0.003 Å
• α: 90°
• β: 99.722 ± 0.002°
• γ: 90°
• Cell volume: 1663.1 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0725
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1334
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No