Crystallography Open Database

Information card for entry 1553654

Preview

Coordinates	1553654.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H42 I2 N2
Calculated formula	C42 H42 I2 N2
SMILES	c12c3c(ccc2cccc1)[N+](=C(/C=C/c1cc(/C=C/C2=[N+](c4ccc5c(c4C2(C)C)cccc5)CC)ccc1)C3(C)C)CC.[I-].[I-]
Title of publication	A ratiometric fluorogenic probe for the real-time detection of SO<sub>3</sub><sup>2-</sup> in aqueous medium: application in a cellulose paper based device and potential to sense SO<sub>3</sub><sup>2-</sup> in mitochondria.
Authors of publication	Samanta, Soham; Halder, Senjuti; Dey, Poulomi; Manna, Utsab; Ramesh, Aiyagari; Das, Gopal
Journal of publication	The Analyst
Year of publication	2017
Journal volume	143
Journal issue	1
Pages of publication	250 - 257
a	15.6598 ± 0.0011 Å
b	15.6598 ± 0.0011 Å
c	34.08 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	7237.7 ± 0.8 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	178
Hermann-Mauguin space group symbol	P 61 2 2
Hall space group symbol	P 61 2 (0 0 5)
Residual factor for all reflections	0.1956
Residual factor for significantly intense reflections	0.1231
Weighted residual factors for significantly intense reflections	0.3163
Weighted residual factors for all reflections included in the refinement	0.3489
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
235580 (current)	2019-11-23	cif/ Adding structures of 1553654 via cif-deposit CGI script.	1553654.cif