Crystallography Open Database

Information card for entry 4086478

Preview

Coordinates	4086478.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H11 F Fe N2 O5
Calculated formula	C16 H11 F Fe N2 O5
SMILES	[c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)Oc1c(cc(c(c1)F)N(=O)=O)N(=O)=O
Title of publication	Nucleophilic Aromatic Substitution Reactions for the Synthesis of Ferrocenyl Aryl Ethers
Authors of publication	Korb, Marcus; Swarts, Pieter J.; Miesel, Dominique; Hildebrandt, Alexander; Swarts, Jannie C.; Lang, Heinrich
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	9
Pages of publication	1287
a	18.0108 ± 0.0004 Å
b	7.4492 ± 0.0002 Å
c	22.7498 ± 0.0006 Å
α	90°
β	107.779 ± 0.002°
γ	90°
Cell volume	2906.48 ± 0.13 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0496
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0773
Weighted residual factors for all reflections included in the refinement	0.0822
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
183605 (current)	2016-06-17	cif/ Updating files of 4086474, 4086475, 4086476, 4086477, 4086478, 4086479, 4086480, 4086481 Original log message: Adding full bibliography for 4086474--4086481.cif.	4086478.cif
182276	2016-04-28	cif/ Adding structures of 4086474, 4086475, 4086476, 4086477, 4086478, 4086479, 4086480, 4086481 via cif-deposit CGI script.	4086478.cif