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Information card for entry 2103899
Preview
Coordinates | 2103899.cif |
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Structure factors | 2103899.hkl |
Original IUCr paper | HTML |
Chemical name | 1-ethyl-3-(4-methylpentanoyl)urea |
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Formula | C9 H18 N2 O2 |
Calculated formula | C9 H18 N2 O2 |
SMILES | CCNC(=O)NC(=O)CCC(C)C |
Title of publication | Mechanism of the first-order phase transition of an acylurea derivative: observation of intermediate stages of transformation with a detailed temperature-resolved single-crystal diffraction method |
Authors of publication | Hashizume, Daisuke; Miki, Naoko; Yamazaki, Toshiyuki; Aoyagi, Yosuke; Arisato, Tomokuni; Uchiyama, Hiroki; Endo, Tadashi; Yasui, Masanori; Iwasaki, Fujiko |
Journal of publication | Acta Crystallographica Section B |
Year of publication | 2003 |
Journal volume | 59 |
Journal issue | 3 |
Pages of publication | 404 - 415 |
a | 8.6912 ± 0.0005 Å |
b | 12.7757 ± 0.0006 Å |
c | 5.1587 ± 0.0001 Å |
α | 88.386 ± 0.002° |
β | 91.168 ± 0.006° |
γ | 88.463 ± 0.0019° |
Cell volume | 572.24 ± 0.04 Å3 |
Cell temperature | 368 K |
Ambient diffraction temperature | 368 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 | 0.1569 |
Residual factor for significantly intense reflections | 0.0989 |
Weighted residual factors for significantly intense reflections | 0.2561 |
Weighted residual factors for all reflections included in the refinement | 0.3081 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2103899.html
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