Crystallography Open Database

Information card for entry 4126593

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Structure parameters

Formula	C28 H23 O P S3
Calculated formula	C28 H23 O P S3
SMILES	[P]1(=O)(C(=C(c2c(sc(c2)C)C)c2sc3c(c12)cccc3)c1cc(sc1C)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	30.6657 ± 0.0013 Å
b	8.4192 ± 0.0003 Å
c	24.8343 ± 0.001 Å
α	90°
β	127.035 ± 0.001°
γ	90°
Cell volume	5118.3 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0641
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0953
Weighted residual factors for all reflections included in the refinement	0.1089
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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.	4126593.cif
202001	2017-10-14	cif/ Adding structures of 4126593 via cif-deposit CGI script.	4126593.cif