Crystallography Open Database

Information card for entry 7117071

Preview

Coordinates	7117071.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(R,R)-trans-N,N'-bis-biphenyl-4-ylmethyl-cyclohexane-1,2-diamine -CuCl2 complex
Formula	C40 H50 Cl2 Cu N2 O2
Calculated formula	C40 H50 Cl2 Cu N2 O2
SMILES	[C@H]12[NH](Cc3ccc(cc3)c3ccccc3)[Cu]([NH]([C@@H]1CCCC2)Cc1ccc(cc1)c1ccccc1)(Cl)Cl.O1CCCC1.O1CCCC1
Title of publication	Solvent-dependent strong asymmetric amplification in the catalytic enantioselective Henry reaction using the trans-N,N'-bis-biphenyl-4-ylmethyl-cyclohexane-1,2-diamine-CuCl2 complex
Authors of publication	Koichi Tanaka; Tomoharu Iwashita; Erika Yoshida; Tomomi Ishikawa; Shinya Otuka; Zofia Urbanczyk-Lipkowska; Hiroki Takahashi
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	7907
a	13.608 ± 0.003 Å
b	10.347 ± 0.002 Å
c	14.528 ± 0.004 Å
α	90°
β	117.341 ± 0.003°
γ	90°
Cell volume	1817.1 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0252
Residual factor for significantly intense reflections	0.0224
Weighted residual factors for significantly intense reflections	0.0371
Weighted residual factors for all reflections included in the refinement	0.0374
Goodness-of-fit parameter for all reflections included in the refinement	0.866
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180284 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/70.	7117071.cif
135388	2015-04-27	cif/ Adding structures of 7117071, 7117072, 7117073 via cif-deposit CGI script.	7117071.cif