Crystallography Open Database

Information card for entry 4038870

Preview

Structure parameters

Chemical name	1,10-Di(4?-methylbenzyl)-3,8,12,17-(RSSR)-tetra(pyridine-2?-yl)-3,8,12,17- tetraoxo-1,10-diaza?3,8,12,17?tetraphosphacyclooctadecane
Formula	C24 H29 N3 O2 P2
Calculated formula	C24 H29 N3 O2 P2
Title of publication	Dynamic covalent chemistry approach toward 18-membered P<sub>4</sub>N<sub>2</sub> macrocycles and their nickel(II) complexes.
Authors of publication	Musina, Elvira I.; Wittmann, Tatiana I.; Musin, Lenar; Balueva, Anna S.; Shpagina, Alena S.; Litvinov, Igor A.; Lönnecke, Peter; Hey-Hawkins, Evamarie; Karasik, Andrey A.; Sinyashin, Oleg G.
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	10.11 ± 0.03 Å
b	11.896 ± 0.016 Å
c	12.699 ± 0.017 Å
α	113.23 ± 0.016°
β	104.32 ± 0.02°
γ	98.18 ± 0.02°
Cell volume	1310 ± 5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.2882
Residual factor for significantly intense reflections	0.0788
Weighted residual factors for significantly intense reflections	0.1697
Weighted residual factors for all reflections included in the refinement	0.2549
Goodness-of-fit parameter for all reflections included in the refinement	0.891
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4038870.cif
257185	2020-10-06	cif/ Adding structures of 4038867, 4038868, 4038869, 4038870, 4038871, 4038872, 4038873 via cif-deposit CGI script.	4038870.cif