Crystallography Open Database

Information card for entry 1565739

Preview

Coordinates	1565739.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H28 N11 O2 P3
Calculated formula	C40 H28 N11 O2 P3
SMILES	P1(=NP2(Oc3ccccc3c3ccccc3O2)=NP(=N1)(n1cnc2ccccc12)n1cnc2ccccc12)(n1cnc2c1cccc2)n1cnc2ccccc12
Title of publication	Synthesis, characterization and photophysical properties of cyclotriphosphazenes including heterocyclic rings
Authors of publication	İbişoğlu, Hanife; Erdemir, Eda; Atilla, Devrim; Zorlu, Yunus; Şenkuytu, Elif
Journal of publication	Inorganica Chimica Acta
Year of publication	2019
Journal volume	498
Pages of publication	119120
a	12.767 ± 0.0009 Å
b	18.4106 ± 0.0013 Å
c	17.9667 ± 0.0012 Å
α	90°
β	106.349 ± 0.004°
γ	90°
Cell volume	4052.3 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 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	0.058
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.1005
Weighted residual factors for all reflections included in the refinement	0.1095
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
271392 (current)	2021-12-14	cif/ Adding structures of 1565739 via cif-deposit CGI script.	1565739.cif