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Information card for entry 4503855
Preview
Coordinates | 4503855.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C22.5 H19 Cl F2 N2 O2 |
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Calculated formula | C22.5 H19 Cl F2 N2 O2 |
Title of publication | Polymorphism and Pseudopolymorphism of an Aromatic Amide: Spontaneous Resolution and Crystal-to-Crystal phase Transition |
Authors of publication | Kato, Takako; Okamoto, Iwao; Masu, Hyuma; Katagiri, Kosuke; Tominaga, Masahide; Yamaguchi, Kentaro; Kagechika, Hiroyuki; Azumaya, Isao |
Journal of publication | Crystal Growth & Design |
Year of publication | 2008 |
Journal volume | 8 |
Journal issue | 10 |
Pages of publication | 3871 |
a | 28.459 ± 0.003 Å |
b | 8.9853 ± 0.001 Å |
c | 15.4982 ± 0.0018 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3963.1 ± 0.8 Å3 |
Cell temperature | 90 K |
Ambient diffraction temperature | 90 K |
Number of distinct elements | 6 |
Space group number | 41 |
Hermann-Mauguin space group symbol | A b a 2 |
Hall space group symbol | A 2 -2ab |
Residual factor for all reflections | 0.0598 |
Residual factor for significantly intense reflections | 0.0421 |
Weighted residual factors for significantly intense reflections | 0.0836 |
Weighted residual factors for all reflections included in the refinement | 0.0952 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4503855.cif |
91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4503855.cif |
41822 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4503852, 4503853, 4503854, 4503855, 4503856, 4503857, 4503858, 4503859, 4503860, 4503861, 4503862, 4503863, 4503864 via cif-deposit CGI script. |
4503855.cif |
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Users of the data should acknowledge the original authors of the
structural data.