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Information card for entry 4504802
Preview
Coordinates | 4504802.cif |
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Original paper (by DOI) | HTML |
Common name | 1,3-bis(3-pyridyl)ureadihydrate |
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Chemical name | 1,3-bis(3-pyridyl)ureadihydrate |
Formula | C11 H14 N4 O3 |
Calculated formula | C11 H14 N4 O3.007 |
Title of publication | Hydrogen Bonding in Crystal Structures ofN,N‘-Bis(3-pyridyl)urea. Why Is the N−H···O Tape Synthon Absent in Diaryl Ureas with Electron-Withdrawing Groups? |
Authors of publication | Reddy, L. Sreenivas; Basavoju, Srinivas; Vangala, Venu R.; Nangia, Ashwini |
Journal of publication | Crystal Growth & Design |
Year of publication | 2006 |
Journal volume | 6 |
Journal issue | 1 |
Pages of publication | 161 |
a | 6.7932 ± 0.0008 Å |
b | 19.56 ± 0.002 Å |
c | 9.2746 ± 0.0011 Å |
α | 90° |
β | 101.26 ± 0.002° |
γ | 90° |
Cell volume | 1208.6 ± 0.2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.0801 |
Residual factor for significantly intense reflections | 0.0499 |
Weighted residual factors for significantly intense reflections | 0.0984 |
Weighted residual factors for all reflections included in the refinement | 0.1097 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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