Crystallography Open Database

Information card for entry 7229189

Preview

Coordinates	7229189.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H6 Br N3
Calculated formula	C4 H6 Br N3
SMILES	[Br-].n1cc[nH+]cc1N
Title of publication	Synthon trends according to acid strength and geometry in salts of N-heterocyclic bases
Authors of publication	Valdo, Ana Karoline Silva Medanha; Sarotti, Ariel Marcelo; Martins, Felipe Terra
Journal of publication	CrystEngComm
Year of publication	2017
a	5.0554 ± 0.0009 Å
b	7.5644 ± 0.0013 Å
c	9.029 ± 0.0014 Å
α	72.096 ± 0.011°
β	79.191 ± 0.011°
γ	80.625 ± 0.011°
Cell volume	320.68 ± 0.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.031
Residual factor for significantly intense reflections	0.0259
Weighted residual factors for significantly intense reflections	0.0623
Weighted residual factors for all reflections included in the refinement	0.0642
Goodness-of-fit parameter for all reflections included in the refinement	1.088
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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