Crystallography Open Database

Information card for entry 2300760

Preview

Coordinates	2300760.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H14 O3 S
Calculated formula	C20 H14 O3 S
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
a	14.4765 ± 0.0002 Å
b	9.1539 ± 0.0001 Å
c	23.3338 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3092.11 ± 0.08 Å³
Cell temperature	99.97 ± 0.11 K
Ambient diffraction temperature	99.97 ± 0.11 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	0.0409
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0986
Weighted residual factors for all reflections included in the refinement	0.1
Goodness-of-fit parameter for all reflections included in the refinement	1.0682
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.39222 Å
Diffraction radiation type	CuKβ
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
298782 (current)	2025-04-05	cif/ Adding structures of 2300759, 2300760, 2300761, 2300762, 2300763, 2300764, 2300765 via cif-deposit CGI script.	2300760.cif