Crystallography Open Database

Information card for entry 4121255

Preview

Coordinates	4121255.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[2,2-binaphthol]
Formula	C70 H61 N4 O4.5 Zn2
Calculated formula	C70 H61 N4 O4.5 Zn2
SMILES	[Zn]123([O]4[Zn]5(Oc6c(c7c4c4ccccc4cc7)ccc4c6cccc4)([O]2c2c4ccccc4ccc2c2c(O1)c1c(cccc1)cc2)[NH2][C@@H](c1ccccc1)[C@@H]([NH2]5)c1ccccc1)[NH2][C@@H](c1ccccc1)[C@@H]([NH2]3)c1ccccc1.O(CC)CC
Title of publication	Chirality Sensing of Amines, Diamines, Amino Acids, Amino Alcohols, and α-Hydroxy Acids with a Single Probe
Authors of publication	Keith W. Bentley; Yea G. Nam; Jaslynn M. Murphy; Christian Wolf
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	18052 - 18055
a	12.5034 ± 0.0016 Å
b	14.2812 ± 0.0018 Å
c	16.244 ± 0.002 Å
α	85.326 ± 0.002°
β	78.118 ± 0.002°
γ	78.408 ± 0.002°
Cell volume	2778.1 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.102
Residual factor for significantly intense reflections	0.069
Weighted residual factors for significantly intense reflections	0.1606
Weighted residual factors for all reflections included in the refinement	0.176
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
176810 (current)	2016-02-21	cif/4 Fixing Z values and formulae	4121255.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4121255.cif
107436	2014-03-19	cif/ Adding structures of 4121255 via cif-deposit CGI script.	4121255.cif