Crystallography Open Database

Information card for entry 7045085

Preview

Coordinates	7045085.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H14 Fe N O3 Re
Calculated formula	C19 H14 Fe N O3 Re
SMILES	[Re]1234([c]5([cH]1[cH]2[cH]3[cH]45)/N=C/[c]12[Fe]3456789([cH]%10[cH]3[cH]4[cH]5[cH]6%10)[cH]1[cH]7[cH]8[cH]29)(C#[O])(C#[O])C#[O]
Title of publication	Isomeric and hybrid ferrocenyl/cyrhetrenyl aldimines: a new family of multifunctional compounds.
Authors of publication	Oyarzo, Juan; Acuña, Alejandra; Klahn, Hugo; Arancibia, Rodrigo; Silva, Carlos P.; Bosque, Ramón; López, Concepción; Font-Bardía, Mercè; Calvis, Carme; Messeguer, Ramón
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	5
Pages of publication	1635 - 1649
a	20.2799 ± 0.0007 Å
b	7.3753 ± 0.0003 Å
c	22.274 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	3331.5 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0587
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0528
Weighted residual factors for all reflections included in the refinement	0.0601
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
229472 (current)	2019-11-17	cif/ Updating files of 7045085, 7045086 Original log message: Adding full bibliography for 7045085--7045086.cif.	7045085.cif
204383	2017-12-20	cif/ Adding structures of 7045085, 7045086 via cif-deposit CGI script.	7045085.cif