Crystallography Open Database

Information card for entry 1558723

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Structure parameters

Formula	C22 H25 N O4 S
Calculated formula	C22 H25 N O4 S
SMILES	S(=O)(=O)([O-])CCCC[N+]1=C(/C=C/c2ccccc2O)C(c2ccccc12)(C)C
Title of publication	Thermodynamics and kinetics of protonated merocyanine photoacids in water
Authors of publication	Berton, Cesare; Busiello, Daniel Maria; Zamuner, Stefano; Solari, Euro; Scopelliti, Rosario; Fadaei-Tirani, Farzaneh; Severin, Kay; Pezzato, Cristian
Journal of publication	Chemical Science
Year of publication	2020
a	17.1075 ± 0.0003 Å
b	6.98646 ± 0.0001 Å
c	19.6635 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2350.2 ± 0.06 Å³
Cell temperature	139.99 ± 0.1 K
Ambient diffraction temperature	139.99 ± 0.1 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0307
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.0827
Weighted residual factors for all reflections included in the refinement	0.0832
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1558723.cif
254716	2020-08-01	cif/ Adding structures of 1558721, 1558722, 1558723 via cif-deposit CGI script.	1558723.cif