Crystallography Open Database

Information card for entry 4037800

Preview

Structure parameters

Formula	C22 H14 O6 S2
Calculated formula	C22 H14 O6 S2
SMILES	s1c(c(C2=C(c3cc(sc3C)C(=O)O)C(=O)c3c(C2=O)cccc3)cc1C(=O)O)C
Title of publication	A Suzuki Approach to Quinone Based Diarylethene Photochromes.
Authors of publication	Patel, Dinesh G.; Mitchell, Travis B.; Myers, Shea Douglas; Carter, Dorothy A.; Novak, Frank A.
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	7.6804 ± 0.0003 Å
b	9.7291 ± 0.0004 Å
c	16.249 ± 0.0007 Å
α	84.504 ± 0.001°
β	88.521 ± 0.001°
γ	71.516 ± 0.001°
Cell volume	1146.24 ± 0.08 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0347
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.089
Weighted residual factors for all reflections included in the refinement	0.0922
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4037800.cif
246783	2020-01-14	cif/ Adding structures of 4037800 via cif-deposit CGI script.	4037800.cif