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Information card for entry 7202432
Preview
Coordinates | 7202432.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | mMePU |
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Chemical name | 1,3-bis(tolyl) urea |
Formula | C15 H16 N2 O |
Calculated formula | C15 H16 N2 O |
SMILES | C(=O)(Nc1cc(ccc1)C)Nc1cc(ccc1)C |
Title of publication | Halogen/methyl exchange in a series of isostructural 1,3-bis(m-dihalophenyl)ureas |
Authors of publication | Capacci-Daniel, Christina; Dehghan, Shoaleh; Wurster, Victoria M.; Basile, Joseph A.; Hiremath, Rupa; Sarjeant, Amy A.; Swift, Jennifer A. |
Journal of publication | CrystEngComm |
Year of publication | 2008 |
Journal volume | 10 |
Journal issue | 12 |
Pages of publication | 1875 |
a | 9.595 ± 0.0016 Å |
b | 14.521 ± 0.002 Å |
c | 4.5902 ± 0.001 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 639.5 ± 0.2 Å3 |
Cell temperature | 110 K |
Ambient diffraction temperature | 110 K |
Number of distinct elements | 4 |
Space group number | 18 |
Hermann-Mauguin space group symbol | P 21 21 2 |
Hall space group symbol | P 2 2ab |
Residual factor for all reflections | 0.0596 |
Residual factor for significantly intense reflections | 0.058 |
Weighted residual factors for significantly intense reflections | 0.1132 |
Weighted residual factors for all reflections included in the refinement | 0.114 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.213 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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