Crystallography Open Database

Information card for entry 7229885

Preview

Coordinates	7229885.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H35 B N2 O6
Calculated formula	C29 H35 B N2 O6
SMILES	[NH+]12CCCC[C@H]1[C@H]1C[C@@H](C2)[C@@H]2N(C1)CCCC2.O=C1O[B]2(Oc3c1cccc3)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	11.5542 ± 0.0004 Å
b	18.7836 ± 0.0005 Å
c	11.981 ± 0.0004 Å
α	90°
β	95.04 ± 0.003°
γ	90°
Cell volume	2590.18 ± 0.14 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.15 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	0.0342
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0811
Weighted residual factors for all reflections included in the refinement	0.0826
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.	7229885.cif