Crystallography Open Database

Information card for entry 7218239

Preview

Coordinates	7218239.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20 N6 O
Calculated formula	C21 H20 N6 O
SMILES	c1([O-])nnc(c2n(cc[n+]2[C@H](C)c2ccccc2)[C@H](C)c2ccccc2)nn1
Title of publication	Out of cross-conjugation: The unexpected structure of tetrazinones
Authors of publication	Benyei, Attila; Stirling, Andras; Bostai, Beatrix; Lőrincz, Krisztián; Kotschy, Andras
Journal of publication	RSC Adv.
Year of publication	2014
a	6.159 ± 0.001 Å
b	18.715 ± 0.002 Å
c	15.977 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1841.6 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	20
Hermann-Mauguin space group symbol	C 2 2 21
Hall space group symbol	C 2c 2
Residual factor for all reflections	0.0537
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for all reflections included in the refinement	0.1305
Goodness-of-fit parameter for all reflections included in the refinement	0.801
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
180513 (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 7/21/82.	7218239.cif
124150	2014-09-24	cif/ Adding structures of 7218237, 7218238, 7218239, 7218240, 7218241 via cif-deposit CGI script.	7218239.cif