Crystallography Open Database

Information card for entry 1549123

Preview

Coordinates	1549123.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H34 F12 Fe N6 P2
Calculated formula	C62 H34 F12 Fe N6 P2
SMILES	[Fe]12345[n]6c7cccc6c6[n]1ccc(c6)c1ccccc1C#CC#Cc1ccccc1c1cc[n]2c(c1)c1[n]3c(ccc1)c1[n]4ccc(c1)c1ccccc1C#CC#Cc1ccccc1c1cc[n]5c7c1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Chiral macrocyclic terpyridine complexes.
Authors of publication	Brandl, Thomas; Hoffmann, Viktor; Pannwitz, Andrea; Häussinger, Daniel; Neuburger, Markus; Fuhr, Olaf; Bernhard, Stefan; Wenger, Oliver S.; Mayor, Marcel
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	15
Pages of publication	3837 - 3843
a	27.5449 ± 0.0003 Å
b	55.4159 ± 0.0008 Å
c	10.2412 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	15632 ± 2 Å³
Cell temperature	193 K
Ambient diffraction temperature	193 K
Number of distinct elements	6
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0399
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for all reflections	0.0455
Weighted residual factors for significantly intense reflections	0.0428
Weighted residual factors for all reflections included in the refinement	0.0419
Goodness-of-fit parameter for all reflections included in the refinement	1.0494
Diffraction radiation wavelength	1.34143 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
228817 (current)	2019-11-17	cif/ Updating files of 1549123, 1549124 Original log message: Adding full bibliography for 1549123--1549124.cif.	1549123.cif
207084	2018-03-24	cif/ Adding structures of 1549123, 1549124 via cif-deposit CGI script.	1549123.cif