Crystallography Open Database

Information card for entry 1559900

Preview

Coordinates	1559900.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	N2,N2'-(1,3-phenylene)bis[N2-(4,6-diamino-1,3,5-triazin-2-yl) -1,3,5-triazine-2,4,6-triamine] dimethyl sulfoxide solvate
Formula	C18 H20 N22
Calculated formula	C18 H20 N22
SMILES	n1c(N(c2cc(N(c3nc(nc(n3)N)N)c3nc(nc(n3)N)N)ccc2)c2nc(nc(n2)N)N)nc(nc1N)N
Title of publication	Modular Construction of Porous Hydrogen-Bonded Molecular Materials from Melams
Authors of publication	Khadivjam, Tinasadat; Che-Quang, Huy; Maris, Thierry; Ajoyan, Zvart; Howarth, Ashlee J.; Wuest, James D.
Journal of publication	Chemistry-A European Journal
Year of publication	2020
Journal volume	26
Journal issue	31
Pages of publication	7026 - 7040
a	21.2871 ± 0.0005 Å
b	21.2871 ± 0.0005 Å
c	32.0541 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	14525 ± 0.6 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	3
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0815
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.1487
Weighted residual factors for all reflections included in the refinement	0.1709
Goodness-of-fit parameter for all reflections included in the refinement	0.956
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
260354 (current)	2021-01-02	cif/ Adding structures of 1559900 via cif-deposit CGI script.	1559900.cif