Crystallography Open Database

Information card for entry 4086476

Preview

Coordinates	4086476.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H2 F2 N2 O4
Calculated formula	C6 H2 F2 N2 O4
SMILES	c1(cc(F)c(cc1N(=O)=O)F)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	5.8849 ± 0.0002 Å
b	5.8849 ± 0.0002 Å
c	21.4266 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	742.05 ± 0.05 Å³
Cell temperature	110 ± 5 K
Ambient diffraction temperature	110 ± 5 K
Number of distinct elements	5
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0434
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.081
Weighted residual factors for all reflections included in the refinement	0.0869
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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.	4086476.cif
182276	2016-04-28	cif/ Adding structures of 4086474, 4086475, 4086476, 4086477, 4086478, 4086479, 4086480, 4086481 via cif-deposit CGI script.	4086476.cif