Crystallography Open Database

Information card for entry 4087762

Preview

Coordinates	4087762.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H15 P S2
Calculated formula	C13 H15 P S2
SMILES	[P@]12(=S)c3c(S[C@@H]2CC(=C(C1)C)C)cccc3.[P@@]12(=S)c3c(S[C@H]2CC(=C(C1)C)C)cccc3
Title of publication	Stability and Reactivity of 1,3-Benzothiaphosphole: Metalation and Diels‒Alder Chemistry
Authors of publication	Worch, Joshua C.; Hellemann, Erich; Pros, Gabrielle; Gayathri, Chakicherla; Pintauer, Tomislav; Gil, Roberto R.; Noonan, Kevin J. T.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	22
Pages of publication	5366
a	8.7462 ± 0.0018 Å
b	14.667 ± 0.003 Å
c	10.868 ± 0.002 Å
α	90°
β	110.551 ± 0.003°
γ	90°
Cell volume	1305.4 ± 0.4 Å³
Cell temperature	149 ± 2 K
Ambient diffraction temperature	149 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0453
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.1344
Weighted residual factors for all reflections included in the refinement	0.1409
Goodness-of-fit parameter for all reflections included in the refinement	1.132
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
236992 (current)	2019-11-24	cif/ Adding structures of 4087762 via cif-deposit CGI script.	4087762.cif