Crystallography Open Database

Information card for entry 7054635

Preview

Coordinates	7054635.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H25 F6 N5 O2 S
Calculated formula	C28 H25 F6 N5 O2 S
SMILES	S=C(N/N=C(\C1C(=O)N(NC=1c1ccccc1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC.OCC
Title of publication	Photochromism and fluorescence modulation of pyrazolone derivatives in the solid state
Authors of publication	Guo, Jixi; Liu, Li; Jia, Dianzeng; Guo, Mingxi; Zhang, Yucai; Song, Xianli
Journal of publication	New J. Chem.
Year of publication	2015
Journal volume	39
Journal issue	4
Pages of publication	3059
a	8.2512 ± 0.0003 Å
b	30.1101 ± 0.001 Å
c	11.634 ± 0.0005 Å
α	90°
β	102.212 ± 0.001°
γ	90°
Cell volume	2825 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.1099
Residual factor for significantly intense reflections	0.0723
Weighted residual factors for significantly intense reflections	0.1355
Weighted residual factors for all reflections included in the refinement	0.1574
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
180100 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/46.	7054635.cif
135068	2015-04-06	cif/ Updating files of 7054635 Original log message: Adding full bibliography for 7054635.cif.	7054635.cif
130040	2015-01-22	cif/ Adding structures of 7054635 via cif-deposit CGI script.	7054635.cif