Crystallography Open Database

Information card for entry 4503852

Preview

Coordinates	4503852.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H18 F2 N2 O2
Calculated formula	C22 H18 F2 N2 O2
SMILES	C(=O)(N(c1ccccc1N(C(=O)c1ccc(cc1)F)C)C)c1ccc(cc1)F
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	13.82 ± 0.02 Å
b	15.563 ± 0.013 Å
c	8.985 ± 0.013 Å
α	90°
β	90°
γ	90°
Cell volume	1932 ± 4 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	5
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	0.0319
Residual factor for significantly intense reflections	0.0294
Weighted residual factors for significantly intense reflections	0.1011
Weighted residual factors for all reflections included in the refinement	0.106
Goodness-of-fit parameter for all reflections included in the refinement	0.886
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179573 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/38.	4503852.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4503852.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.	4503852.cif