Crystallography Open Database

Information card for entry 7218241

Preview

Coordinates	7218241.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H15 N7 O
Calculated formula	C22 H15 N7 O
SMILES	c1([O-])nnc(c2n(c(c3ccccc3)n[n+]2c2ccccc2)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	9.1099 ± 0.001 Å
b	9.7574 ± 0.001 Å
c	11.9033 ± 0.001 Å
α	97.231 ± 0.01°
β	112.188 ± 0.01°
γ	95.337 ± 0.01°
Cell volume	960.49 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0495
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for all reflections included in the refinement	0.1307
Goodness-of-fit parameter for all reflections included in the refinement	1.165
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.	7218241.cif
124150	2014-09-24	cif/ Adding structures of 7218237, 7218238, 7218239, 7218240, 7218241 via cif-deposit CGI script.	7218241.cif