Crystallography Open Database

Information card for entry 4519024

4519023 << 4519024 >> 4519025

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Coordinates	4519024.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H15 Cl N O P S
Calculated formula	C19 H15 Cl N O P S
SMILES	Clc1ccc(NC(=S)P(=O)(c2ccccc2)c2ccccc2)cc1
Title of publication	Catalyst-free Hydrophosphinylation of Isocyanates and Isothiocyanates under Low-Added-Solvent Conditions
Authors of publication	Huke, Cameron D.; Taylor, Laurence J.; Argent, Stephen P.; Kays, Deborah L.
Journal of publication	ACS Sustainable Chemistry & Engineering
Year of publication	2021
Journal volume	9
Journal issue	32
Pages of publication	10704 - 10709
a	12.1934 ± 0.0001 Å
b	10.7695 ± 0.0001 Å
c	13.8808 ± 0.0001 Å
α	90°
β	105.735 ± 0.001°
γ	90°
Cell volume	1754.48 ± 0.03 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
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	0.0287
Residual factor for significantly intense reflections	0.0278
Weighted residual factors for significantly intense reflections	0.0725
Weighted residual factors for all reflections included in the refinement	0.0732
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
268443 (current)	2021-09-04	cif/ Adding structures of 4519018, 4519019, 4519020, 4519021, 4519022, 4519023, 4519024, 4519025, 4519026, 4519027 via cif-deposit CGI script.	4519024.cif