Crystallography Open Database

Information card for entry 7038661

Preview

Coordinates	7038661.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H19 Cl3 F3 Fe N3 O
Calculated formula	C22 H18 F3 Fe N3 O
SMILES	[c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)CNC(=O)c1c(C(F)(F)F)nn(c1)c1ccccc1
Title of publication	Sedaxicenes: potential new antifungal ferrocene-based agents?
Authors of publication	Rubbiani, R.; Blacque, O.; Gasser, G.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	15
Pages of publication	6619 - 6626
a	10.6241 ± 0.0002 Å
b	15.1983 ± 0.0004 Å
c	29.6784 ± 0.0007 Å
α	90°
β	90.352 ± 0.002°
γ	90°
Cell volume	4792.03 ± 0.19 Å³
Cell temperature	183 ± 1 K
Ambient diffraction temperature	183 ± 1 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0444
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0947
Weighted residual factors for all reflections included in the refinement	0.0992
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
182704 (current)	2016-05-06	cif/ Updating files of 7038660, 7038661, 7038662 Original log message: Adding full bibliography for 7038660--7038662.cif.	7038661.cif
177119	2016-03-02	cif/ Adding structures of 7038660, 7038661, 7038662 via cif-deposit CGI script.	7038661.cif