Crystallography Open Database

Information card for entry 7228501

Preview

Coordinates	7228501.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H23 N O6 S
Calculated formula	C21 H23 N O6 S
SMILES	Oc1cc2c(cc1)c1c(CC2)cc2c([o+]1)cc(N(CC)CC)cc2.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	19.606 ± 0.009 Å
b	11.969 ± 0.005 Å
c	8.053 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1889.8 ± 1.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.145
Residual factor for significantly intense reflections	0.0644
Weighted residual factors for significantly intense reflections	0.0995
Weighted residual factors for all reflections included in the refinement	0.1196
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
197884 (current)	2017-06-16	cif/ Adding structures of 7228501, 7228502, 7228503 via cif-deposit CGI script.	7228501.cif