Crystallography Open Database

Information card for entry 4086474

Preview

Coordinates	4086474.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 Fe N2 O5
Calculated formula	C16 H12 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(cc1)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	7.6575 ± 0.0005 Å
b	12.3403 ± 0.0008 Å
c	16.1955 ± 0.0011 Å
α	104.659 ± 0.006°
β	92.163 ± 0.005°
γ	98.373 ± 0.005°
Cell volume	1460.35 ± 0.17 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0507
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.083
Weighted residual factors for all reflections included in the refinement	0.088
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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.	4086474.cif
182276	2016-04-28	cif/ Adding structures of 4086474, 4086475, 4086476, 4086477, 4086478, 4086479, 4086480, 4086481 via cif-deposit CGI script.	4086474.cif