Crystallography Open Database

Information card for entry 7060715

Preview

Coordinates	7060715.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H28 Cl2 F N6 O P3
Calculated formula	C16 H28 Cl2 F N6 O P3
SMILES	P12(OCCCN2Cc2ccc(F)cc2)=NP(Cl)(Cl)=NP(=N1)(NCCC)NCCC
Title of publication	Phosphorus‒nitrogen compounds. Part 54. syntheses of chiral amino-4-fluorobenzyl-spiro(N/O)cyclotriphosphazenes: structural and stereogenic properties
Authors of publication	Mutlu, Ömer Faruk; Binici, Arzu; Okumuş, Aytuğ; Elmas, Gamze; Çoşut, Bünyemin; Kılıç, Zeynel; Hökelek, Tuncer
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	27
Pages of publication	12178 - 12192
a	10.1879 ± 0.0003 Å
b	10.2669 ± 0.0003 Å
c	13.3549 ± 0.0004 Å
α	103.929 ± 0.003°
β	110.726 ± 0.003°
γ	100.441 ± 0.002°
Cell volume	1212.24 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0652
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1412
Weighted residual factors for all reflections included in the refinement	0.1508
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
268854 (current)	2021-09-06	cif/ Updating files of 7060715 Original log message: Adding full bibliography for 7060715.cif.	7060715.cif
266285	2021-06-09	cif/ Adding structures of 7060715 via cif-deposit CGI script.	7060715.cif