Crystallography Open Database

Information card for entry 7246902

Preview

Coordinates	7246902.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H18 O2 P S2 Tl
Calculated formula	C16 H18 O2 P S2 Tl
SMILES	[Tl]1[S]=P(S1)(Oc1cc(cc(C)c1)C)Oc1cc(cc(c1)C)C
Title of publication	Thallium(i)phosphorodithioates containing intra- and intermolecular π-hole triel bonds
Authors of publication	Firdoos, Tahira; Kumar, Pretam; Sharma, Nipunn; Gomila, Rosa M.; Frontera, Antonio; Sood, Puneet; Pandey, Sushil K.
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	26
Pages of publication	3777 - 3789
a	10.5578 ± 0.0007 Å
b	8.6342 ± 0.0004 Å
c	19.878 ± 0.0013 Å
α	90°
β	101.343 ± 0.006°
γ	90°
Cell volume	1776.65 ± 0.19 Å³
Cell temperature	150.01 ± 0.1 K
Ambient diffraction temperature	150.01 ± 0.1 K
Number of distinct elements	6
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	0.0926
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for significantly intense reflections	0.126
Weighted residual factors for all reflections included in the refinement	0.1577
Goodness-of-fit parameter for all reflections included in the refinement	0.99
Diffraction radiation probe	x-ray
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
286111 (current)	2023-09-05	cif/ Updating files of 7246901, 7246902 Original log message: Adding full bibliography for 7246901--7246902.cif.	7246902.cif
284588	2023-06-29	cif/ Adding structures of 7246901, 7246902 via cif-deposit CGI script.	7246902.cif