Crystallography Open Database

Information card for entry 1554454

Preview

Coordinates	1554454.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,1-phenylenedioxa-5-phenyl-3,3,7,7-tetrakis(trifluoromethyl)-1-phospha-2,6,8-trioxabicyclo[4.3.2(1,5)]octane
Formula	C20 H11 F12 O5 P
Calculated formula	C20 H11 F12 O5 P
SMILES	C1(CC2(OC(P3(Oc4ccccc4O3)(O1)O2)(C(F)(F)F)C(F)(F)F)c1ccccc1)(C(F)(F)F)C(F)(F)F
Title of publication	Tandem dihetero-Diels‒Alder and Huisgen cycloaddition reactions. Synthesis, crystal structure and hydrolysis of the novel cage phosphoranes
Authors of publication	Khasiyatullina, Nadezhda R.; Baronova, Tamara A.; Mironova, Ekaterina V.; Fayzullin, Robert R.; Litvinov, Igor A.; Efimov, Sergey V.; Musin, Rashid Z.; Klochkov, Vladimir V.; Mironov, Vladimir F.
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	21
Pages of publication	3113
a	15.787 ± 0.009 Å
b	10.811 ± 0.006 Å
c	13.977 ± 0.008 Å
α	90°
β	112.816 ± 0.007°
γ	90°
Cell volume	2199 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0611
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.1116
Weighted residual factors for all reflections included in the refinement	0.1226
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
237249 (current)	2019-11-24	cif/ Adding structures of 1554454, 1554455, 1554456, 1554457, 1554458 via cif-deposit CGI script.	1554454.cif