Crystallography Open Database

Information card for entry 7249763

Preview

Coordinates	7249763.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H32 F3 N O3 P2 S
Calculated formula	C42 H32 F3 N O3 P2 S
Title of publication	Mechanistic insights into the base-mediated deuteration of pyridyl phosphonium and ammonium salts
Authors of publication	Montoli, Arianna; Dimasi, Alessandro; Guarnaccia, Miriana; Citarella, Andrea; Ronchi, Paolo; Blasi, Delia; Rossi, Sergio; Passarella, Daniele; Fasano, Valerio
Journal of publication	RSC Advances
Year of publication	2025
Journal volume	15
Journal issue	2
Pages of publication	870 - 874
a	25.4662 ± 0.0014 Å
b	13.0867 ± 0.0005 Å
c	24.1761 ± 0.0014 Å
α	90°
β	114.318 ± 0.007°
γ	90°
Cell volume	7342.3 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.2089
Residual factor for significantly intense reflections	0.0674
Weighted residual factors for significantly intense reflections	0.1542
Weighted residual factors for all reflections included in the refinement	0.2072
Goodness-of-fit parameter for all reflections included in the refinement	0.966
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
297291 (current)	2025-01-12	cif/ Adding structures of 7249763 via cif-deposit CGI script.	7249763.cif