Crystallography Open Database

Information card for entry 4517163

Preview

Coordinates	4517163.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H46 Fe N2
Calculated formula	C50 H46 Fe N2
SMILES	c1n[c]23[c]4(c(c1)N(C)C)[cH]1[cH]5[cH]2[Fe]26783415[c]1([c]2([c]6([c]7([c]81Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1
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	10.9661 ± 0.0008 Å
b	17.5243 ± 0.0012 Å
c	19.8084 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	3806.6 ± 0.5 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0582
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.0838
Weighted residual factors for all reflections included in the refinement	0.0908
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
245060 (current)	2019-12-14	cif/ Adding structures of 4517162, 4517163 via cif-deposit CGI script.	4517163.cif