Crystallography Open Database

Information card for entry 4519341

4519340 << 4519341 >> 4519342

Preview

Coordinates	4519341.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H19 Fe N O6
Calculated formula	C21 H19 Fe N O6
SMILES	[Fe]12345678([c]9(C(=O)Oc%10ccccc%10N(=O)=O)[c]1([cH]2[cH]3[cH]49)C1OCCCO1)[cH]1[cH]5[cH]6[cH]7[cH]81
Title of publication	Access to Planar Chiral Ferrocenes via N-Heterocyclic Carbene-Catalyzed Enantioselective Desymmetrization Reactions
Authors of publication	Lv, Xiaokang; Xu, Jun; Sun, Cuiyun; Su, Fen; Cai, Yuanlin; Jin, Zhichao; Chi, Yonggui Robin
Journal of publication	ACS Catalysis
Year of publication	2022
Journal volume	12
Journal issue	4
Pages of publication	2706 - 2713
a	7.6105 ± 0.0006 Å
b	8.0429 ± 0.0007 Å
c	15.2788 ± 0.0013 Å
α	90°
β	101.481 ± 0.002°
γ	90°
Cell volume	916.51 ± 0.13 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298.15 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0445
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.0887
Weighted residual factors for all reflections included in the refinement	0.0912
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
273248 (current)	2022-03-03	cif/ Adding structures of 4519341 via cif-deposit CGI script.	4519341.cif