Crystallography Open Database

Information card for entry 7128661

Preview

Coordinates	7128661.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H19 F6 O6 P
Calculated formula	C23 H19 F6 O6 P
SMILES	P123(OC(=C(O1)C(F)(F)F)C(F)(F)F)Oc1c(OC(O3)(C3(O2)CCCCC3)c2ccccc2)cccc1
Title of publication	The formation of cage phosphoranes and their rearrangements in the reactions of substituted 2-(3-oxo-3-phenyl)ethoxybenzo[d]-1,3,2-dioxaphospholes with perfluorodiacetyl.
Authors of publication	Mironov, Vladimir F.; Dimukhametov, Mudaris N.; Ivkova, Gulnara A.; Khayarov, Khasan R.; Islamov, Daut R.; Litvinov, Igor A.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	68
Pages of publication	8516 - 8519
a	10.1241 ± 0.0001 Å
b	13.5556 ± 0.0002 Å
c	34.2865 ± 0.0004 Å
α	90°
β	98.111 ± 0.001°
γ	90°
Cell volume	4658.35 ± 0.1 Å³
Cell temperature	99.99 ± 0.13 K
Ambient diffraction temperature	99.99 ± 0.13 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0377
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.091
Weighted residual factors for all reflections included in the refinement	0.0928
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
268564 (current)	2021-09-06	cif/ Updating files of 7128660, 7128661 Original log message: Adding full bibliography for 7128660--7128661.cif.	7128661.cif
267631	2021-07-19	cif/ Adding structures of 7128660, 7128661 via cif-deposit CGI script.	7128661.cif