Crystallography Open Database

Information card for entry 2022221

2022220 << 2022221 >> 2022222

Preview

Coordinates	2022221.cif
Structure factors	2022221.hkl
Original IUCr paper	HTML

Structure parameters

Common name	Sparteinium spiroborate ethanol monosolvate
Chemical name	7-Aza-15-azoniatetracyclo[7.7.1.0^2,7^.0^10,15^]heptadecane 2,3,7,8-tetracarboxamido-1,4,6,9-tetraoxa-5λ^4^-boraspiro[4.4]nonane ethanol monosolvate
Formula	C25 H45 B N6 O9
Calculated formula	C25 H45 B N6 O9
SMILES	[B]12(O[C@@H](C(=O)N)[C@@H](O1)C(=O)N)O[C@@H](C(=O)N)[C@@H](O2)C(=O)N.OCC.N12CCCC[C@@H]1[C@H]1C[C@@H](C2)[C@H]2[NH+](CCCC2)C1
Title of publication	Chiral anionic layers in tartramide spiroborate salts and variable solvation for [N<i>R</i>~4~][B(TarNH~2~)~2~] (<i>R</i> = Et, Pr or Bu)
Authors of publication	Soecipto, Aristyo; Wong, Lawrence W.-Y.; Sung, Herman H.-Y.; Williams, Ian D.
Journal of publication	Acta Crystallographica Section C
Year of publication	2020
Journal volume	76
Journal issue	7
Pages of publication	695 - 705
a	10.41666 ± 0.00015 Å
b	15.3809 ± 0.0002 Å
c	18.0053 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2884.77 ± 0.07 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0276
Residual factor for significantly intense reflections	0.0258
Weighted residual factors for significantly intense reflections	0.0669
Weighted residual factors for all reflections included in the refinement	0.0678
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
255156 (current)	2020-08-07	cif/ hkl/ Adding structures of 2022218, 2022219, 2022220, 2022221 via cif-deposit CGI script.	2022221.cif 2022221.hkl