Crystallography Open Database

Information card for entry 4513939

Preview

Coordinates	4513939.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Fe(MeCN)2(1b)](BF4)2 (8b)
Formula	C39 H46 B2 F8 Fe N4 P2
Calculated formula	C39 H46 B2 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	10.9646 ± 0.0006 Å
b	16.3287 ± 0.0009 Å
c	11.9006 ± 0.0007 Å
α	90°
β	110.493 ± 0.002°
γ	90°
Cell volume	1995.8 ± 0.2 Å³
Cell temperature	102 ± 2 K
Ambient diffraction temperature	102 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0743
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.1166
Weighted residual factors for all reflections included in the refinement	0.1272
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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.	4513939.cif
186095	2016-09-01	cif/ Adding structures of 4513939, 4513940 via cif-deposit CGI script.	4513939.cif