Crystallography Open Database

Information card for entry 1554611

Preview

Coordinates	1554611.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	compound 2
Formula	C63 H46 Cu F6 N4 O P3
Calculated formula	C63 H46 Cu F6 N4 O P3
SMILES	[Cu]12([P](c3c4Oc5c([P]1(c1ccccc1)c1ccccc1)cccc5C(c4ccc3)(C)C)(c1ccccc1)c1ccccc1)[n]1c(ccc3c1c1[n]2c(ccc1c1c3c(c2c(c1C#N)cccc2)C#N)C)C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Remarkably long-lived excited states of copper photosensitizers containing an extended π-system based on an anthracene moiety
Authors of publication	Giereth, Robin; Reim, Immanuel; Frey, Wolfgang; Junge, Henrik; Tschierlei, Stefanie; Karnahl, Michael
Journal of publication	Sustainable Energy & Fuels
Year of publication	2019
Journal volume	3
Journal issue	3
Pages of publication	692
a	11.2628 ± 0.0009 Å
b	12.4158 ± 0.0009 Å
c	21.9828 ± 0.0019 Å
α	83.055 ± 0.004°
β	78.448 ± 0.004°
γ	87.667 ± 0.003°
Cell volume	2989.2 ± 0.4 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 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	0.0686
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.0918
Weighted residual factors for all reflections included in the refinement	0.0984
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
237420 (current)	2019-11-24	cif/ Adding structures of 1554611, 1554612 via cif-deposit CGI script.	1554611.cif