Crystallography Open Database

Information card for entry 7229191

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Structure parameters

Formula	C4 H6 Cl N3
Calculated formula	C4 H6 Cl N3
SMILES	[Cl-].n1c(N)c[nH+]cc1
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	4.9992 ± 0.0004 Å
b	7.3893 ± 0.0007 Å
c	8.8313 ± 0.0008 Å
α	72.451 ± 0.006°
β	78.656 ± 0.005°
γ	79.41 ± 0.006°
Cell volume	302.26 ± 0.05 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	0.0818
Residual factor for significantly intense reflections	0.0631
Weighted residual factors for significantly intense reflections	0.2025
Weighted residual factors for all reflections included in the refinement	0.2115
Goodness-of-fit parameter for all reflections included in the refinement	1.179
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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