Crystallography Open Database

Information card for entry 1559903

Preview

Coordinates	1559903.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	N2,N2',N2''-(benzene-1,3,5-triyl)tris[N2-(4,6-diamino-1,3,5-triazin-2-yl) -1,3,5-triazine-2,4,6-triamine] unknown solvate
Formula	C24 H27 N33
Calculated formula	C24 H27 N33
SMILES	N(c1cc(N(c2nc(nc(n2)N)N)c2nc(nc(n2)N)N)cc(N(c2nc(nc(n2)N)N)c2nc(nc(n2)N)N)c1)(c1nc(nc(n1)N)N)c1nc(nc(n1)N)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	29.648 ± 0.003 Å
b	34.503 ± 0.003 Å
c	17.411 ± 0.0015 Å
α	90°
β	107.839 ± 0.004°
γ	90°
Cell volume	16954 ± 3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1043
Residual factor for significantly intense reflections	0.0969
Weighted residual factors for significantly intense reflections	0.3721
Weighted residual factors for all reflections included in the refinement	0.3901
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
260357 (current)	2021-01-02	cif/ Adding structures of 1559903 via cif-deposit CGI script.	1559903.cif