Crystallography Open Database

Information card for entry 2020760

2020759 << 2020760 >> 2020761

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Structure parameters

Chemical name	Tetra-<i>n</i>-butylammonium bis[(<i>R</i>)-mandelato]borate
Formula	C32 H48 B N O6
Calculated formula	C32 H48 B N O6
Title of publication	Chiral bis(mandelato)borate salts for resolution <i>via</i> metathesis crystallization
Authors of publication	Wong, Lawrence W.-Y.; Kan, Jack W.-H.; Sung, Herman H.-Y.; Williams, Ian D.
Journal of publication	Acta Crystallographica Section C
Year of publication	2017
Journal volume	73
Journal issue	8
a	9.0372 ± 0.0006 Å
b	15.5934 ± 0.0006 Å
c	44.5357 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	6276 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 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	0.0385
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.066
Weighted residual factors for all reflections included in the refinement	0.0676
Goodness-of-fit parameter for all reflections included in the refinement	1.007
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301801 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure.	2020760.cif 2020760.hkl
198914	2017-07-22	cif/ hkl/ Adding structures of 2020758, 2020759, 2020760 via cif-deposit CGI script.	2020760.cif 2020760.hkl