Crystallography Open Database

Information card for entry 7244548

Preview

Coordinates	7244548.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H10 Br N3
Calculated formula	C7 H10 Br N3
SMILES	n1(C)c([n+](cc1)CC#N)C.[Br-]
Title of publication	Effect of the cation structure on the properties of homobaric imidazolium ionic liquids
Authors of publication	Koutsoukos, Spyridon; Philippi, Frederik; Rauber, Daniel; Pugh, David; Kay, Christopher William Michael; Welton, Tom
Journal of publication	Physical Chemistry Chemical Physics
Year of publication	2022
a	7.0482 ± 0.0003 Å
b	11.4371 ± 0.0005 Å
c	11.1712 ± 0.0006 Å
α	90°
β	94.909 ± 0.005°
γ	90°
Cell volume	897.22 ± 0.07 Å³
Cell temperature	173 ± 0.1 K
Ambient diffraction temperature	173 ± 0.1 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0365
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0703
Weighted residual factors for all reflections included in the refinement	0.072
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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

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