Crystallography Open Database

Information card for entry 4126592

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Structure parameters

Formula	C26 H21 O P S4
Calculated formula	C26 H21 O P S4
SMILES	O=[P]1(c2c3sccc3sc2C(=C1c1c(sc(c1)C)C)c1c(sc(c1)C)C)c1ccccc1
Title of publication	Photochromic Heterocycle-Fused Thieno[3,2-b]phosphole Oxides as Visible Light Switches without Sacrificing Photoswitching Efficiency
Authors of publication	Wu, Nathan Man-Wai; Ng, Maggie; Lam, Wai Han; Wong, Hok-Lai; Yam, Vivian Wing-Wah
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
a	10.4859 ± 0.0003 Å
b	21.6432 ± 0.0006 Å
c	10.9315 ± 0.0003 Å
α	90°
β	92.895 ± 0.002°
γ	90°
Cell volume	2477.72 ± 0.12 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0547
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.1138
Weighted residual factors for all reflections included in the refinement	0.1248
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4126592.cif
202000	2017-10-14	cif/ Adding structures of 4126592 via cif-deposit CGI script.	4126592.cif