Crystallography Open Database

Information card for entry 7045380

Preview

Coordinates	7045380.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H20 N6 O2
Calculated formula	C12 H20 N6 O2
SMILES	n1nc(CN2CCOCC2)nnc1CN1CCOCC1
Title of publication	Halide and hydroxide anion binding in water.
Authors of publication	Savastano, M.; Bazzicalupi, C.; García-Gallarín, C; Giorgi, C.; López de la Torre, M D; Pichierri, F.; Bianchi, A.; Melguizo, M.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	10
Pages of publication	3329 - 3338
a	6.2753 ± 0.0004 Å
b	13.9813 ± 0.0008 Å
c	7.4837 ± 0.0004 Å
α	90°
β	97.11 ± 0.005°
γ	90°
Cell volume	651.55 ± 0.07 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0919
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1367
Weighted residual factors for all reflections included in the refinement	0.1958
Goodness-of-fit parameter for all reflections included in the refinement	0.658
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
229244 (current)	2019-11-17	cif/ Updating files of 7045377, 7045378, 7045379, 7045380, 7045381 Original log message: Adding full bibliography for 7045377--7045381.cif.	7045380.cif
205621	2018-01-25	cif/ Adding structures of 7045377, 7045378, 7045379, 7045380, 7045381 via cif-deposit CGI script.	7045380.cif