Crystallography Open Database

Information card for entry 7128485

Preview

Coordinates	7128485.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H32 Cl2 F12 Fe N14 P2
Calculated formula	C26 H30 F12 Fe N14 P2
SMILES	[Fe]1234([n]5nn(cc5c5[n]1c(ccc5)c1[n]2nn(c1)CC)CC)[n]1nn(cc1c1[n]3c(ccc1)c1[n]4nn(c1)CC)CC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Distinct photodynamics of κ-N and κ-C pseudoisomeric iron(II) complexes.
Authors of publication	Dierks, Philipp; Kruse, Ayla; Bokareva, Olga S.; Al-Marri, Mohammed J; Kalmbach, Jens; Baltrun, Marc; Neuba, Adam; Schoch, Roland; Hohloch, Stephan; Heinze, Katja; Seitz, Michael; Kühn, Oliver; Lochbrunner, Stefan; Bauer, Matthias
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	54
Pages of publication	6640 - 6643
a	11.6525 ± 0.0006 Å
b	13.4838 ± 0.0007 Å
c	13.7533 ± 0.0007 Å
α	92.055 ± 0.002°
β	103.119 ± 0.002°
γ	111.67 ± 0.002°
Cell volume	1938.61 ± 0.18 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0352
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0797
Weighted residual factors for all reflections included in the refinement	0.0837
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
268592 (current)	2021-09-06	cif/ Updating files of 7128485, 7128486 Original log message: Adding full bibliography for 7128485--7128486.cif.	7128485.cif
266444	2021-06-15	cif/ Adding structures of 7128485, 7128486 via cif-deposit CGI script.	7128485.cif