Crystallography Open Database

Information card for entry 2239042

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Structure parameters

Common name	1-Ethyl-3-methyl-1<i>H</i>-imidazol-3-ium spiropentaborate
Chemical name	1-Ethyl-3-methyl-1<i>H</i>-imidazolium 4,8,10-tetrahydroxyspiro[5.5]pentaboroxan-6-uide
Formula	C6 H15 B5 N2 O10
Calculated formula	C6 H15 B5 N2 O10
SMILES	O1B(O[B]2(OB(OB(O2)O)O)OB1O)O.n1(cc[n+](CC)c1)C
Title of publication	1-Ethyl-3-methyl-1<i>H</i>-imidazol-3-ium spiropentaborate
Authors of publication	Parker, T. Gannon; Pubbi, Divya; Beehler, Austin; Albrecht-Schmitt, Thomas E.
Journal of publication	Acta Crystallographica Section E
Year of publication	2014
Journal volume	70
Journal issue	2
Pages of publication	o171 - o172
a	9.3599 ± 0.0012 Å
b	15.1128 ± 0.0019 Å
c	10.477 ± 0.0013 Å
α	90°
β	92.181 ± 0.002°
γ	90°
Cell volume	1480.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0411
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0825
Weighted residual factors for all reflections included in the refinement	0.0877
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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