Crystallography Open Database

Information card for entry 7229882

Preview

Coordinates	7229882.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H33 B N2 O8
Calculated formula	C34 H33 B N2 O8
SMILES	O[C@H](c1ccnc2c1cc(OC)cc2)[C@H]1[NH+]2CC[C@@H](C1)[C@H](C2)C=C.[B]12(OC(=O)c3c(O1)cccc3)OC(=O)c1c(O2)cccc1
Title of publication	Isolation and enantiostability of the B-chiral bis(salicylato)borate anions [BR(Sal)2] and [BS(Sal)2]
Authors of publication	Wong, Lawrence W.-Y.; Au Yeung, Alex S.-F.; Tam, Gemma S.-S.; Kan, Jack W.-H.; Sung, Herman H.-Y.; Sheong, Fu Kit; Lin, Zhenyang; Williams, Ian D.
Journal of publication	RSC Advances
Year of publication	2018
Journal volume	8
Journal issue	3
Pages of publication	1451
a	7.9518 ± 0.0003 Å
b	9.5337 ± 0.0005 Å
c	10.5702 ± 0.0003 Å
α	89.02 ± 0.003°
β	76.831 ± 0.003°
γ	65.86 ± 0.004°
Cell volume	709.41 ± 0.06 Å³
Cell temperature	99.9 ± 0.2 K
Ambient diffraction temperature	99.9 ± 0.2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0256
Residual factor for significantly intense reflections	0.0252
Weighted residual factors for significantly intense reflections	0.0661
Weighted residual factors for all reflections included in the refinement	0.0664
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
204739 (current)	2018-01-05	cif/ Adding structures of 7229882, 7229883, 7229884, 7229885, 7229886, 7229887 via cif-deposit CGI script.	7229882.cif