Crystallography Open Database

Information card for entry 1516818

Preview

Coordinates	1516818.cif

Structure parameters

Common name	cyclophosphazene
Formula	C85 H86 N3 O25 P3
Calculated formula	C85 H86 N3 O25 P3
SMILES	P12(=NP3(=NP4(=N1)Oc1c5ccccc5oc(=O)c1Cc1c(=O)oc5c(c1O4)cccc5)Oc1c4ccccc4oc(=O)c1Cc1c(=O)oc4c(c1O3)cccc4)Oc1c3ccccc3oc(=O)c1Cc1c(=O)oc3c(c1O2)cccc3.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1
Title of publication	Synthesis and characterization of dicoumarol substituted cyclotriphosphazenes
Authors of publication	Gonul Yenilmez Ciftci; Esra Tanriverdi Ecik; Mustafa Bulut; Fatma Yuksel; Adem Kilic; Mahmut Durmus
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	398
Pages of publication	106 - 112
a	14.5715 ± 0.0008 Å
b	17.2507 ± 0.0008 Å
c	17.2596 ± 0.0008 Å
α	82.89 ± 0.003°
β	75.604 ± 0.003°
γ	73.08 ± 0.003°
Cell volume	4014.2 ± 0.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1337
Residual factor for significantly intense reflections	0.0763
Weighted residual factors for significantly intense reflections	0.2093
Weighted residual factors for all reflections included in the refinement	0.245
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516818.cif
118981	2014-07-04	cif/ Adding structures of 1516818 via cif-deposit CGI script.	1516818.cif