Crystallography Open Database

Information card for entry 2023579

2023578 << 2023579 >> 2023580

Preview

Coordinates	2023579.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	3-(Bromomethyl)-6-phenyl-1,2,4,5-tetrazine
Formula	C9 H7 Br N4
Calculated formula	C9 H7 Br N4
Title of publication	Crystal structures of products from the BBr3-promoted demethylation of 3-(methoxymethyl)-6-phenyl-1,2,4,5-tetrazine
Authors of publication	Voss, Jona; Lamm, Jan-Hendrik
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2026
Journal volume	82
Journal issue	10
Pages of publication	1221 - 1225
a	5.2376 ± 0.0004 Å
b	7.5069 ± 0.0006 Å
c	12.0638 ± 0.0008 Å
α	89.632 ± 0.006°
β	80.517 ± 0.006°
γ	79.451 ± 0.007°
Cell volume	459.8 ± 0.06 Å³
Cell temperature	99.99 ± 0.1 K
Ambient diffraction temperature	99.99 ± 0.1 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	0.045
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0566
Weighted residual factors for all reflections included in the refinement	0.061
Goodness-of-fit parameter for all reflections included in the refinement	1.0317
Diffraction radiation probe	x-ray
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
306928 (current)	2026-09-30	cif/ Adding structures of 2023577, 2023578, 2023579 via cif-deposit CGI script.	2023579.cif