Crystallography Open Database

Information card for entry 7061168

Preview

Coordinates	7061168.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H36 N3 O14 P3
Calculated formula	C44 H36 N3 O14 P3
SMILES	P1(Oc2ccc(C(=O)OC)cc2)(Oc2ccc(C(=O)OC)cc2)=NP(Oc2ccc(C(=O)OC)cc2)(Oc2ccc(cc2)C(=O)OC)=NP2(Oc3c(c4c(O2)cccc4)cccc3)=N1
Title of publication	Synthesis, characterization and cytotoxic activity studies on cancer cell lines of new paraben-decorated monospiro-cyclotriphosphazenes
Authors of publication	Şenkuytu, Elif; Akbaş, Nadide; Yıldırım, Tuba; Çiftçi, Gönül Yenilmez
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	5
Pages of publication	2453 - 2464
a	8.6664 ± 0.0005 Å
b	22.88 ± 0.0012 Å
c	21.5111 ± 0.0011 Å
α	90°
β	90.321 ± 0.003°
γ	90°
Cell volume	4265.3 ± 0.4 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	0.078
Residual factor for significantly intense reflections	0.0617
Weighted residual factors for significantly intense reflections	0.1669
Weighted residual factors for all reflections included in the refinement	0.1801
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
272712 (current)	2022-02-04	cif/ Updating files of 7061168 Original log message: Adding full bibliography for 7061168.cif.	7061168.cif
271639	2021-12-28	cif/ Adding structures of 7061168 via cif-deposit CGI script.	7061168.cif