Crystallography Open Database

Information card for entry 7216388

Preview

Coordinates	7216388.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H18 N4 O3
Calculated formula	C8 H18 N4 O3
SMILES	C1CN2N[C@@H]3COCCN3N[C@H]2CO1.O
Title of publication	Weak hydrogen and dihydrogen bonds instead of strong N‒H⋯O bonds of a tricyclic [1,2,4,5]-tetrazine derivative. Single-crystal X-ray diffraction, theoretical calculations and Hirshfeld surface analysis
Authors of publication	Owczarek, Magdalena; Majerz, Irena; Jakubas, Ryszard
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	33
Pages of publication	7638
a	19.088 ± 0.005 Å
b	4.672 ± 0.003 Å
c	12.691 ± 0.005 Å
α	90°
β	115.56 ± 0.03°
γ	90°
Cell volume	1021 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0432
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.1083
Weighted residual factors for all reflections included in the refinement	0.1116
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180494 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/63.	7216388.cif
121617	2014-08-08	cif/ Updating files of 7216388, 7216389 Original log message: Adding full bibliography for 7216388--7216389.cif.	7216388.cif
115620	2014-06-05	cif/ Adding structures of 7216388, 7216389 via cif-deposit CGI script.	7216388.cif