Crystallography Open Database

Information card for entry 7226519

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Structure parameters

Formula	C23 H18 N4 O
Calculated formula	C23 H18 N4 O
SMILES	O(c1nc(c(n2cncc2)c(c1C#N)c1ccccc1)c1ccccc1)CC
Title of publication	Boranil dye based “turn-on” fluorescent probes for detection of hydrogen peroxide and their cell imaging application
Authors of publication	Shanmugapriya, Jayabalan; Rajaguru, Kandasamy; Sivaraman, Gandhi; Muthusubramanian, Shanmugam; Bhuvanesh, Nattamai
Journal of publication	RSC Adv.
Year of publication	2016
Journal volume	6
Journal issue	89
Pages of publication	85838
a	21.2631 ± 0.0007 Å
b	14.0448 ± 0.0004 Å
c	16.208 ± 0.0009 Å
α	90°
β	129.299 ± 0.001°
γ	90°
Cell volume	3745.7 ± 0.3 Å³
Cell temperature	110.15 K
Ambient diffraction temperature	110.15 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0353
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0878
Weighted residual factors for all reflections included in the refinement	0.0889
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7226519.cif
186504	2016-09-10	cif/ Adding structures of 7226518, 7226519 via cif-deposit CGI script.	7226519.cif