Crystallography Open Database

Information card for entry 7117979

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Structure parameters

Chemical name	Tris-1,10-phenanthroline cobalt(III) Boron(bis-mandelate)
Formula	C84 H60 B3 Co N6 O18
Calculated formula	C84 H60 B3 Co N6 O18
SMILES	[Co]123([n]4cccc5c4c4[n]1cccc4cc5)([n]1cccc4c1c1[n]2cccc1cc4)[n]1cccc2c1c1[n]3cccc1cc2.B12(OC(=O)[C@H](O1)c1ccccc1)OC(=O)[C@H](O2)c1ccccc1.B12(OC(=O)[C@H](O1)c1ccccc1)OC(=O)[C@H](O2)c1ccccc1.B12(OC(=O)[C@H](O1)c1ccccc1)OC(=O)[C@H](O2)c1ccccc1
Title of publication	Bis(mandelato)borate: an effective, inexpensive spiroborate anion for chiral resolution
Authors of publication	Lawrence W-Y. Wong; Jack W-H. Kan; Thanh-ha Nguyen; Herman H-Y. Sung; Dang Li; Alex S-F. Au-Yeung; Rajpal Sharma; Zhenyang Lin; Ian D. Williams
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	15760
a	22.7598 ± 0.0004 Å
b	74.1769 ± 0.001 Å
c	13.0562 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	22042.1 ± 0.7 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143.15 K
Number of distinct elements	6
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0912
Residual factor for significantly intense reflections	0.0733
Weighted residual factors for significantly intense reflections	0.1552
Weighted residual factors for all reflections included in the refinement	0.1643
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7117979.cif
192220	2017-02-17	cif/7 Fixing Z values and formulae	7117979.cif
169745	2015-10-26	cif/ Adding structures of 7117977, 7117978, 7117979, 7117980 via cif-deposit CGI script.	7117979.cif