Crystallography Open Database

Information card for entry 1547471

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Structure parameters

Formula	C22 H11 F10 N5 O2
Calculated formula	C22 H11 F10 N5 O2
SMILES	c1(c(c(c(c(c1NNC(=O)c1cccc(c1)C(=O)NNc1c(c(c(c(c1F)F)F)F)F)F)F)F)F)F.N#CC
Title of publication	Hydrazine functionalized probes for chromogenic and fluorescent ratiometric sensing of pH and F−: experimental and DFT studies
Authors of publication	Roy Chowdhury, Additi; Mondal, Amita; Roy, Biswajit Gopal; K, Jagadeesh C. Bose; Mukhopadhyay, Sudit; Banerjee, Priyabrata
Journal of publication	Photochem. Photobiol. Sci.
Year of publication	2017
a	9.1588 ± 0.0009 Å
b	10.6738 ± 0.0011 Å
c	11.2243 ± 0.0011 Å
α	96.254 ± 0.002°
β	90.635 ± 0.002°
γ	93.181 ± 0.002°
Cell volume	1088.91 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0385
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0892
Weighted residual factors for all reflections included in the refinement	0.0932
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1547471.cif
201499	2017-09-29	cif/ Adding structures of 1547471 via cif-deposit CGI script.	1547471.cif