Crystallography Open Database

Information card for entry 2020758

2020757 << 2020758 >> 2020759

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Structure parameters

Chemical name	Poly[[aqua-μ~3~-bis[(<i>R</i>)-mandelato]borato-lithium(I)] monohydrate]
Formula	C16 H14 B Li O7
Calculated formula	C16 H14 B Li O7
SMILES	[B]12(OC(=O)[C@@H](c3ccccc3)O1)OC(=O)[C@@H](c1ccccc1)O2.[Li+].O
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	6.5592 ± 0.0001 Å
b	9.1328 ± 0.0002 Å
c	13.7163 ± 0.0003 Å
α	90°
β	93.9 ± 0.002°
γ	90°
Cell volume	819.76 ± 0.03 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0311
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.0812
Weighted residual factors for all reflections included in the refinement	0.0819
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
198914 (current)	2017-07-22	cif/ hkl/ Adding structures of 2020758, 2020759, 2020760 via cif-deposit CGI script.	2020758.cif 2020758.hkl