Crystallography Open Database

Information card for entry 7216109

Preview

Coordinates	7216109.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(R,S)-2,2-bis-(4-pyridinoxy)-(4,4:6,6)-bis-(2',2''-dioxybiphenyl)cyclotri- phosphazene
Formula	C34 H24 N5 O6 P3
Calculated formula	C34 H24 N5 O6 P3
SMILES	P1(=NP2(=NP3(=N1)Oc1ccccc1c1c(O3)cccc1)Oc1ccccc1c1c(O2)cccc1)(Oc1ccncc1)Oc1ccncc1
Title of publication	Cyclotriphosphazene [N3P3(2,2′-dioxybiphenyl)2-(4-pyridinoxy)2] and its halogen bonded complex with 1,4-diiodotetrafluorobenzene
Authors of publication	Bertani, Roberta; Ghedini, Elena; Gleria, Mario; Liantonio, Rosalba; Marras, Giovanni; Metrangolo, Pierangelo; Meyer, Franck; Pilati, Tullio; Resnati, Giuseppe
Journal of publication	CrystEngComm
Year of publication	2005
Journal volume	7
Journal issue	83
Pages of publication	511
a	9.97 ± 0.003 Å
b	11.443 ± 0.003 Å
c	27.801 ± 0.005 Å
α	90°
β	94.14 ± 0.03°
γ	90°
Cell volume	3163.4 ± 1.4 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 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	0.1203
Residual factor for significantly intense reflections	0.0621
Weighted residual factors for significantly intense reflections	0.1324
Weighted residual factors for all reflections included in the refinement	0.1614
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
180492 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/61.	7216109.cif
114347	2014-05-23	cif/ Adding structures of 7216108, 7216109 via cif-deposit CGI script.	7216109.cif