Crystallography Open Database

Information card for entry 7108328

Preview

Coordinates	7108328.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H12 F3 N O3
Calculated formula	C21 H12 F3 N O3
SMILES	o1c2cc(/N=C/c3c4c(ccc3O)cccc4)ccc2c(cc1=O)C(F)(F)F
Title of publication	Uncovering the true mechanism of optical detection of HSO4‒ in water by Schiff-base receptors - hydrolysis vs. hydrogen bonding
Authors of publication	Virendra Kumar; Ajit Kumar; Uzra Diwan; K. K. Upadhyay
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	9540
a	6.2911 ± 0.0007 Å
b	11.5341 ± 0.0013 Å
c	12.3473 ± 0.0013 Å
α	109.076 ± 0.01°
β	99.931 ± 0.009°
γ	91.579 ± 0.009°
Cell volume	830.66 ± 0.17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.086199
Residual factor for significantly intense reflections	0.053012
Weighted residual factors for all reflections included in the refinement	0.153978
Goodness-of-fit parameter for all reflections included in the refinement	1.02695
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7108328.html