Crystallography Open Database

Information card for entry 1557294

Preview

Coordinates	1557294.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-bromotetrazine
Formula	C2 H Br N4
Calculated formula	C2 H Br N4
SMILES	Brc1nncnn1
Title of publication	3-Bromotetrazine: labelling of macromolecules via monosubstituted bifunctional s-tetrazines
Authors of publication	Schnell, Simon D.; Hoff, Lukas V.; Panchagnula, Advaita; Wurzenberger, Maximilian H. H.; Klapötke, Thomas M.; Sieber, Simon; Linden, Anthony; Gademann, Karl
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	11
Pages of publication	3042 - 3047
a	12.7468 ± 0.0005 Å
b	5.60166 ± 0.00019 Å
c	12.9507 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	924.72 ± 0.06 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 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	0.0189
Residual factor for significantly intense reflections	0.0185
Weighted residual factors for significantly intense reflections	0.0512
Weighted residual factors for all reflections included in the refinement	0.0516
Goodness-of-fit parameter for all reflections included in the refinement	1.101
Diffraction radiation probe	x-ray
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
257409 (current)	2020-10-06	cif/ Updating files of 1557290, 1557291, 1557292, 1557293, 1557294, 1557295 Original log message: Adding full bibliography for 1557290--1557295.cif.	1557294.cif
250253	2020-04-05	cif/ Updating files of 1557290, 1557291, 1557292, 1557293, 1557294, 1557295 Original log message: Adding full bibliography for 1557290--1557295.cif.	1557294.cif
248019	2020-02-11	cif/ Adding structures of 1557290, 1557291, 1557292, 1557293, 1557294, 1557295 via cif-deposit CGI script.	1557294.cif