Crystallography Open Database

Information card for entry 1558787

Preview

Coordinates	1558787.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H30.57 F I O1.28 P2
Calculated formula	C37 H30.568 F I O1.284 P2
Title of publication	Synthesis, structural and toxicological investigations of quarternary phosphonium salts containing the P-bonded bioisosteric CH2F moiety
Authors of publication	Reichel, Marco; Unger, Cornelia; Dubovnik, Sviatlana; Roidl, Andreas; Kornath, Andreas; Karaghiosoff, Konstantin
Journal of publication	New Journal of Chemistry
Year of publication	2020
Journal volume	44
Journal issue	33
Pages of publication	14306 - 14315
a	11.3894 ± 0.0004 Å
b	13.0313 ± 0.0006 Å
c	13.4302 ± 0.0004 Å
α	64.227 ± 0.004°
β	66.641 ± 0.003°
γ	68.195 ± 0.004°
Cell volume	1599.41 ± 0.12 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0555
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.0929
Weighted residual factors for all reflections included in the refinement	0.102
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
257700 (current)	2020-10-06	cif/ Updating files of 1558783, 1558784, 1558785, 1558786, 1558787 Original log message: Adding full bibliography for 1558783--1558787.cif.	1558787.cif
256133	2020-09-06	cif/ Updating files of 1558783, 1558784, 1558785, 1558786, 1558787 Original log message: Adding full bibliography for 1558783--1558787.cif.	1558787.cif
254831	2020-08-05	cif/ Adding structures of 1558783, 1558784, 1558785, 1558786, 1558787 via cif-deposit CGI script.	1558787.cif