Crystallography Open Database

Information card for entry 1558721

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Structure parameters

Formula	C21 H23 N O4 S
Calculated formula	C21 H23 N O4 S
SMILES	c1(ccccc1/C=C/C1C(c2c(cccc2)[N+]=1CCCS(=O)(=O)[O-])(C)C)O
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	11.282 ± 0.006 Å
b	15.881 ± 0.007 Å
c	11.591 ± 0.006 Å
α	90°
β	111.756 ± 0.012°
γ	90°
Cell volume	1928.8 ± 1.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1508
Residual factor for significantly intense reflections	0.0748
Weighted residual factors for significantly intense reflections	0.1676
Weighted residual factors for all reflections included in the refinement	0.21
Goodness-of-fit parameter for all reflections included in the refinement	0.958
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
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.	1558721.cif
254716	2020-08-01	cif/ Adding structures of 1558721, 1558722, 1558723 via cif-deposit CGI script.	1558721.cif