Crystallography Open Database

Information card for entry 4513940

Preview

Coordinates	4513940.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Fe(CNAd)2(1b)](BF4)2, 2 CH2Cl2 (3c)
Formula	C59 H74 B2 Cl4 F8 Fe N4 P2
Calculated formula	C59 H70 B2 Cl4 F8 Fe N4 P2
Title of publication	Iron(II)/(NH)2P2Macrocycles: Modular, Highly Enantioselective Transfer Hydrogenation Catalysts
Authors of publication	Bigler, Raphael; Huber, Raffael; Stöckli, Marco; Mezzetti, Antonio
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	10
Pages of publication	6455
a	10.4939 ± 0.001 Å
b	10.7859 ± 0.001 Å
c	13.5065 ± 0.0013 Å
α	101.154 ± 0.003°
β	92.256 ± 0.003°
γ	102.353 ± 0.003°
Cell volume	1459.9 ± 0.2 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	8
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0694
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1213
Weighted residual factors for all reflections included in the refinement	0.1304
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
187879 (current)	2016-11-06	cif/ Updating files of 4513939, 4513940 Original log message: Adding full bibliography for 4513939--4513940.cif.	4513940.cif
186095	2016-09-01	cif/ Adding structures of 4513939, 4513940 via cif-deposit CGI script.	4513940.cif