Crystallography Open Database

Information card for entry 4517162

Preview

Coordinates	4517162.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H44 Cl Fe N O3 S
Calculated formula	C53 H44 Cl Fe N O3 S
SMILES	C1(=O)C=CN([c]23[c]41[cH]1[cH]5[cH]2[Fe]26783415[c]1([c]8([c]7([c]6([c]21c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(cc1)C.C(Cl)Cl.CCCCC
Title of publication	Versatile and Enantioselective Preparation of Planar-Chiral Metallocene-Fused 4-Dialkylaminopyridines and Their Application in Asymmetric Organocatalysis
Authors of publication	Yoshida, Kazuhiro; Liu, Qiang; Yasue, Risa; Wada, Shiro; Kimura, Ryosuke; Konishi, Takuma; Ogasawara, Masamichi
Journal of publication	ACS Catalysis
Year of publication	2019
Pages of publication	292
a	12.2076 ± 0.0007 Å
b	12.7468 ± 0.0007 Å
c	16.7154 ± 0.0009 Å
α	75.2715 ± 0.0007°
β	69.3507 ± 0.0007°
γ	63.0204 ± 0.0006°
Cell volume	2155.2 ± 0.2 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	7
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0479
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.1107
Weighted residual factors for all reflections included in the refinement	0.1148
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
252052 (current)	2020-05-14	cif/4 Fixing Z values and formulae	4517162.cif
245060	2019-12-14	cif/ Adding structures of 4517162, 4517163 via cif-deposit CGI script.	4517162.cif