Crystallography Open Database

Information card for entry 1548564

Preview

Coordinates	1548564.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H12 O
Calculated formula	C17 H12 O
SMILES	OCc1c2ccc3cccc4ccc(c2c34)cc1
Title of publication	Attogram "Meth" Detection Enabled by Selective Organic Crystal Disaggregation via Directed Crystal Level Interactions.
Authors of publication	Xu, Wei; Fu, Yanyan; Liu, Huan; He, Qingguo; Cao, Huimin; Cheng, Jiangong
Journal of publication	Analytical chemistry
Year of publication	2018
Journal volume	90
Journal issue	2
Pages of publication	1402 - 1407
a	20.011 ± 0.002 Å
b	8.957 ± 0.001 Å
c	13.2256 ± 0.0014 Å
α	90°
β	92.118 ± 0.002°
γ	90°
Cell volume	2368.9 ± 0.4 Å³
Cell temperature	296 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	3
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	0.1612
Residual factor for significantly intense reflections	0.0687
Weighted residual factors for significantly intense reflections	0.1874
Weighted residual factors for all reflections included in the refinement	0.2684
Goodness-of-fit parameter for all reflections included in the refinement	0.952
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
206137 (current)	2018-02-04	cif/ Updating files of 1548564 Original log message: Adding full bibliography for 1548564.cif.	1548564.cif
204655	2018-01-03	cif/ Adding structures of 1548564 via cif-deposit CGI script.	1548564.cif