Crystallography Open Database

Information card for entry 7228502

Preview

Coordinates	7228502.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H22 B F4 N O
Calculated formula	C21 H22 B F4 N 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	17.6076 ± 0.0016 Å
b	17.9505 ± 0.0012 Å
c	14.4826 ± 0.0013 Å
α	90°
β	125.893 ± 0.003°
γ	90°
Cell volume	3708.2 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0831
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1112
Weighted residual factors for all reflections included in the refinement	0.1277
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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.	7228502.cif