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Information card for entry 7053264
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Coordinates | 7053264.cif |
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Original paper (by DOI) | HTML |
Common name | 1,4-di(bis(4'-hydroxy 3'-methylphenyl)methyl)benzene nitromethane solvate |
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Chemical name | 1,4-di[bis(4'-hydroxy 3'-methylphenyl)methyl]benzene nitromethane solvate |
Formula | C38 H40 N2 O8 |
Calculated formula | C38 H40 N2 O8 |
SMILES | c1(ccc(cc1C)C(c1cc(c(O)cc1)C)c1ccc(C(c2ccc(c(c2)C)O)c2cc(c(O)cc2)C)cc1)O.N(=O)(=O)C.N(=O)(=O)C |
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 | 5.5173 ± 0.0005 Å |
b | 12.0094 ± 0.0012 Å |
c | 12.9806 ± 0.0013 Å |
α | 91.144 ± 0.002° |
β | 96.446 ± 0.002° |
γ | 91.41 ± 0.002° |
Cell volume | 854.17 ± 0.14 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 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 | 0.0979 |
Residual factor for significantly intense reflections | 0.0594 |
Weighted residual factors for significantly intense reflections | 0.1388 |
Weighted residual factors for all reflections included in the refinement | 0.1567 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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