Crystallography Open Database

Information card for entry 7229884

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Structure parameters

Formula	C43 H42 B2 Cl4 N2 O13
Calculated formula	C43 H42 B2 Cl4 N2 O13
SMILES	[B]12(OC(=O)c3c(O1)ccc(Cl)c3)OC(=O)c1c(O2)ccc(Cl)c1.[B]12(OC(=O)c3c(O1)ccc(Cl)c3)OC(=O)c1c(O2)ccc(Cl)c1.[NH+]12CCCC[C@@H]1[C@H]1C[C@@H](C2)[C@H]2[NH+](C1)CCCC2.O
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	12.1841 ± 0.0004 Å
b	10.7394 ± 0.0003 Å
c	16.5166 ± 0.0007 Å
α	90°
β	98.35 ± 0.003°
γ	90°
Cell volume	2138.29 ± 0.13 Å³
Cell temperature	99.9 ± 0.3 K
Ambient diffraction temperature	99.9 ± 0.3 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0564
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.1421
Weighted residual factors for all reflections included in the refinement	0.1445
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7229884.cif
204739	2018-01-05	cif/ Adding structures of 7229882, 7229883, 7229884, 7229885, 7229886, 7229887 via cif-deposit CGI script.	7229884.cif