Crystallography Open Database

Information card for entry 8107341

Preview

Coordinates	8107341.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H40 N2 O6 S
Calculated formula	C27 H40 N2 O6 S
SMILES	CCN(CC)c1ccc(c(c1)O)C=CC1C(C)(C)c2ccccc2[N+]=1CCCS(=O)(=O)[O-].CO.CO
Title of publication	Crystal structure of (E)-3-(2-(4-(diethylamino)-2-hydroxystyryl)-3,3-dimethyl-3H-indol-1-ium-1-yl)propane-1-sulfonate – methanol (1/2), C25H32N2O4S⋅2CH3OH
Authors of publication	Zhao, Wen-Ze
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	1
Pages of publication	19 - 21
a	11.2654 ± 0.0015 Å
b	21.63 ± 0.003 Å
c	12.2868 ± 0.0017 Å
α	90°
β	111.422 ± 0.003°
γ	90°
Cell volume	2787.1 ± 0.7 Å³
Cell temperature	198 ± 2 K
Ambient diffraction temperature	198 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	0.0594
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.1245
Weighted residual factors for all reflections included in the refinement	0.1313
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
284444 (current)	2023-06-12	cif/ Adding structures of 8107341 via cif-deposit CGI script.	8107341.cif