Crystallography Open Database

Information card for entry 7117072

Preview

Coordinates	7117072.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H42 Cl2 Cu N2 O2
Calculated formula	C36 H42 Cl2 Cu N2 O2
SMILES	[Cu]1(Cl)(Cl)[NH]([C@H]2CCCC[C@@H]2[NH]1Cc1ccc(cc1)c1ccccc1)Cc1ccc(cc1)c1ccccc1.O(CC)C(=O)C
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	13.8568 ± 0.0003 Å
b	15.8847 ± 0.0004 Å
c	15.2073 ± 0.0004 Å
α	90°
β	96.046 ± 0.001°
γ	90°
Cell volume	3328.68 ± 0.14 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.0271
Residual factor for significantly intense reflections	0.027
Weighted residual factors for significantly intense reflections	0.0696
Weighted residual factors for all reflections included in the refinement	0.0697
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
192220 (current)	2017-02-17	cif/7 Fixing Z values and formulae	7117072.cif
180284	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.	7117072.cif
135388	2015-04-27	cif/ Adding structures of 7117071, 7117072, 7117073 via cif-deposit CGI script.	7117072.cif