Crystallography Open Database

Information card for entry 8106442

Preview

Coordinates	8106442.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(Z)-6-methoxy-2-(2,2,2-trifluoro-1-hydroxyethylidene)-2,3-dihydro-1H-inden- 1-one
Formula	C12 H9 F3 O3
Calculated formula	C12 H9 F3 O3
Title of publication	Crystal structure of (Z)-6-methoxy-2-(2,2,2-trifluoro-1-hydroxyethylidene)-2,3-dihydro-1H-inden-1-one, C12H6F6O3
Authors of publication	Xing, DongYe; Hou, YanJun; Chu, WenYi; Sun, ZhiZhong
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	1
Pages of publication	89 - 90
a	9.4332 ± 0.0009 Å
b	15.5668 ± 0.0016 Å
c	7.6825 ± 0.0008 Å
α	90°
β	102.834 ± 0.0011°
γ	90°
Cell volume	1099.95 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0528
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.1178
Weighted residual factors for all reflections included in the refinement	0.1264
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
280279 (current)	2023-01-11	cif/ Adding structures of 8106442 via cif-deposit CGI script.	8106442.cif