Crystallography Open Database

Information card for entry 4037923

Preview

Coordinates	4037923.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H6 F3 N O3
Calculated formula	C7 H6 F3 N O3
SMILES	FC(F)(F)C(=O)[O-].Oc1c[nH+]ccc1
Title of publication	Exploiting Chitin as a Source of Biologically Fixed Nitrogen: Formation and Full Characterization of Small-Molecule Hetero- and Carbocyclic Pyrolysis Products.
Authors of publication	Nikahd, Maryam; Mikusek, Jiri; Yu, Li-Juan; Coote, Michelle L.; Banwell, Martin G.; Ma, Chenxi; Gardiner, Michael G.
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	6.225 ± 0.0014 Å
b	7.862 ± 0.003 Å
c	8.7433 ± 0.0018 Å
α	103.85 ± 0.02°
β	94.753 ± 0.018°
γ	95.55 ± 0.02°
Cell volume	411 ± 0.2 Å³
Cell temperature	150.01 ± 0.1 K
Ambient diffraction temperature	150.01 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1294
Residual factor for significantly intense reflections	0.0856
Weighted residual factors for significantly intense reflections	0.2063
Weighted residual factors for all reflections included in the refinement	0.2456
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
248140 (current)	2020-02-14	cif/ Adding structures of 4037916, 4037917, 4037918, 4037919, 4037920, 4037921, 4037922, 4037923, 4037924, 4037925 via cif-deposit CGI script.	4037923.cif