Crystallography Open Database

Information card for entry 4037801

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Structure parameters

Formula	C22 H14 O6 S2
Calculated formula	C22 H14 O6 S2
SMILES	s1c(cc(C2=C(C(=O)c3ccccc3C2=O)c2cc(sc2C)C(=O)O)c1C)C(=O)O
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	24.614 ± 0.007 Å
b	11.524 ± 0.003 Å
c	7.454 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2114.3 ± 1 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0569
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.1155
Weighted residual factors for all reflections included in the refinement	0.1217
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	0.41328 Å
Diffraction radiation type	synchrotron
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.	4037801.cif
246784	2020-01-14	cif/ Adding structures of 4037801 via cif-deposit CGI script.	4037801.cif