Crystallography Open Database

Information card for entry 1544314

Preview

Coordinates	1544314.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	BzPPh(O)-DTE
Formula	C26 H23 O P S2
Calculated formula	C26 H23 O P S2
SMILES	s1c(C)cc(c1C)C1=C([P](=O)(c2c1cccc2)c1ccccc1)c1c(sc(c1)C)C
Title of publication	Photochromic benzo[b]phosphole oxide with excellent thermal irreversibility and fatigue resistance in the thin film solid state via direct attachment of dithienyl units to the weakly aromatic heterocycle
Authors of publication	Wu, Nathan Man-Wai; Wong, Hok-Lai; Yam, Vivian Wing-Wah
Journal of publication	Chem. Sci.
Year of publication	2017
Journal volume	8
Journal issue	2
Pages of publication	1309
a	8.4616 ± 0.0004 Å
b	11.5086 ± 0.0005 Å
c	12.4957 ± 0.0006 Å
α	83.427 ± 0.001°
β	77.321 ± 0.001°
γ	83.71 ± 0.001°
Cell volume	1174.89 ± 0.09 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0557
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.1143
Weighted residual factors for all reflections included in the refinement	0.1232
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
191511 (current)	2017-02-04	cif/ Updating files of 1544314 Original log message: Adding full bibliography for 1544314.cif.	1544314.cif
187414	2016-10-19	cif/ Adding structures of 1544314 via cif-deposit CGI script.	1544314.cif