Crystallography Open Database

Information card for entry 7115844

Preview

Coordinates	7115844.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H26 N2 O
Calculated formula	C39 H26 N2 O
SMILES	c12c(c(c(cc1cccc2)c1ccc2c(c3c(cc2)cccn3)n1)O)c1c2c(ccc1c1ccc(cc1)C)cccc2
Title of publication	Design of novel chiral N,N,O-tridentate phenanthroline ligands and their application to enantioselective addition of organozinc reagents to aldehydes
Authors of publication	Yuki Naganawa; Tomoya Namba; Tomotaka Aoyama; Kentaro Shoji; Hisao Nishiyama
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	13224
a	7.8103 ± 0.0007 Å
b	17.0401 ± 0.0015 Å
c	20.5041 ± 0.0016 Å
α	90°
β	97.144 ± 0.002°
γ	90°
Cell volume	2707.7 ± 0.4 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0659
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.0911
Weighted residual factors for all reflections included in the refinement	0.0988
Goodness-of-fit parameter for all reflections included in the refinement	1.149
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKa
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180272 (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 7/11/58.	7115844.cif
127734	2014-11-21	cif/ Adding structures of 7115844 via cif-deposit CGI script.	7115844.cif