Crystallography Open Database

Information card for entry 2300765

Preview

Coordinates	2300765.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H14 O3 S
Calculated formula	C20 H14 O3 S
SMILES	S(=C1C(=C2C(=O)c3c(C2=O)cccc3)c2c(C1=O)cccc2)(C)C
Title of publication	Synthesis and quantum crystallographic evaluation of WYLID: YLID's red rival
Authors of publication	Meurer, Florian; Schimpf, Maximilian; Hischa, Birgit; Hennig, Christoph; Rehbein, Julia; Kleemiss, Florian; Bodensteiner, Michael
Journal of publication	Journal of Applied Crystallography
Year of publication	2025
Journal volume	58
Journal issue	3
Pages of publication	678 - 687
a	14.49062 ± 0.00007 Å
b	9.15691 ± 0.00004 Å
c	23.329 ± 0.00011 Å
α	90°
β	90°
γ	90°
Cell volume	3095.51 ± 0.02 Å³
Cell temperature	100 ± 0.18 K
Ambient diffraction temperature	100 ± 0.18 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0161
Residual factor for significantly intense reflections	0.0111
Weighted residual factors for significantly intense reflections	0.0159
Weighted residual factors for all reflections included in the refinement	0.0164
Goodness-of-fit parameter for all reflections included in the refinement	1.1526
Diffraction radiation probe	x-ray
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
299944 (current)	2025-06-03	cif/ Updating files of 2300759, 2300760, 2300761, 2300762, 2300763, 2300764, 2300765 Original log message: Adding full bibliography for 2300759--2300765.cif.	2300765.cif
298782	2025-04-05	cif/ Adding structures of 2300759, 2300760, 2300761, 2300762, 2300763, 2300764, 2300765 via cif-deposit CGI script.	2300765.cif