Crystallography Open Database

Information card for entry 7240668

Preview

Structure parameters

Formula	C18 H31 N5 O
Calculated formula	C18 H31 N5 O
SMILES	n1c(nc(nc1N(C)C1CCCCC1)OC)N(C)C1CCCCC1
Title of publication	Glass engineering of aminotriazine‐based materials with sub‐ambient Tg and high kinetic stability
Authors of publication	Kara Ali, Zeinab; Iankovitch, Anna; Jokar, Mahboubeh; Maris, Thierry; Lebel, Olivier; Pellerin, Christian
Journal of publication	CrystEngComm
Year of publication	2020
a	14.7113 ± 0.0003 Å
b	10.5414 ± 0.0002 Å
c	24.3585 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	3777.46 ± 0.14 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0484
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.1181
Weighted residual factors for all reflections included in the refinement	0.1199
Goodness-of-fit parameter for all reflections included in the refinement	1.095
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
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7240668.cif
253023	2020-06-09	cif/ Adding structures of 7240667, 7240668, 7240669, 7240670 via cif-deposit CGI script.	7240668.cif