Crystallography Open Database

Information card for entry 7228503

Preview

Coordinates	7228503.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H23 N O6 S
Calculated formula	C21 H23 N O6 S
SMILES	Oc1ccc2c(c1)CCc1c2[o+]c2c(c1)ccc(N(CC)CC)c2.S(=O)(=O)([O-])O
Title of publication	Exploring the diethylaminoflavylium derivatives multistate system of chemical reactions in the presence of CTAB micelles: thermodynamic reversibility achieved through different kinetic pathways
Authors of publication	Pessêgo, Márcia; Basílio, Nuno; Mendoza, Johan; Avó, João; Cunha-Silva, Luís; Parola, A. Jorge; Pina, Fernando
Journal of publication	RSC Adv.
Year of publication	2017
Journal volume	7
Journal issue	48
Pages of publication	30469
a	11.3956 ± 0.0007 Å
b	14.0481 ± 0.0009 Å
c	13.028 ± 0.0008 Å
α	90°
β	114.24 ± 0.003°
γ	90°
Cell volume	1901.7 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0422
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.087
Weighted residual factors for all reflections included in the refinement	0.0931
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
197884 (current)	2017-06-16	cif/ Adding structures of 7228501, 7228502, 7228503 via cif-deposit CGI script.	7228503.cif