Crystallography Open Database

Information card for entry 1559902

Preview

Coordinates	1559902.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	N2,N2'-(1,4-phenylene)bis[N2-(4,6-diamino-1,3,5-triazin-2-yl) -1,3,5-triazine-2,4,6-triamine] benzene dimethyl sulfoxide solvate
Formula	C40 H62 N22 O5 S5
Calculated formula	C40 H62 N22 O5 S5
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	16.7222 ± 0.0007 Å
b	22.2116 ± 0.0009 Å
c	16.9061 ± 0.0007 Å
α	90°
β	119.267 ± 0.002°
γ	90°
Cell volume	5477.8 ± 0.4 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0735
Residual factor for significantly intense reflections	0.0699
Weighted residual factors for significantly intense reflections	0.2062
Weighted residual factors for all reflections included in the refinement	0.2088
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
260356 (current)	2021-01-02	cif/ Adding structures of 1559902 via cif-deposit CGI script.	1559902.cif