Crystallography Open Database

Information card for entry 7243190

Preview

Coordinates	7243190.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H48 N6 O6 S2
Calculated formula	C42 H48 N6 O6 S2
SMILES	S(=O)(=O)(Nc1c2C(=O)c3c(C(=O)c2c(NS(=O)(=O)c2ccc(N(CCCC)CCCC)cc2)cc1)c(N)ccc3N)c1ccc(N(CCCC)CCCC)cc1
Title of publication	Color-tunable arylaminoanthraquinone dyes through hydrogen-bond-assisted charge transfer interaction
Authors of publication	Takeda, Takashi; Kasahara, Yotaro; Akutagawa, Tomoyuki
Journal of publication	RSC Advances
Year of publication	2021
Journal volume	11
Journal issue	39
Pages of publication	24217 - 24231
a	10.2153 ± 0.0008 Å
b	14.5679 ± 0.0011 Å
c	16.0551 ± 0.0012 Å
α	107.972 ± 0.008°
β	104.609 ± 0.007°
γ	106.675 ± 0.008°
Cell volume	2019.1 ± 0.4 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1152
Residual factor for significantly intense reflections	0.0657
Weighted residual factors for significantly intense reflections	0.1642
Weighted residual factors for all reflections included in the refinement	0.1858
Goodness-of-fit parameter for all reflections included in the refinement	0.919
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
267454 (current)	2021-07-10	cif/ Adding structures of 7243190 via cif-deposit CGI script.	7243190.cif