Crystallography Open Database

Information card for entry 1573081

Preview

Coordinates	1573081.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H24 Cr F9 N6 O14 S3
Calculated formula	C33 H24 Cr F9 N6 O14 S3
SMILES	[Cr]1234([n]5ccccc5Oc5[n]1c(Oc1[n]2cccc1)ccc5)[n]1ccccc1Oc1[n]3c(Oc2[n]4cccc2)ccc1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O
Title of publication	Bridge Editing of Spin-Flip Emitters gives Insight into Excited State Energies and Dynamics
Authors of publication	Reichenauer, Florian; Naumann, Robert; Förster, Christoph; Kitzmann, Winald Robert Robert; Reponen, Antti-Pekka M.; Feldmann, Sascha; Heinze, Katja
Journal of publication	Chemical Science
Year of publication	2024
a	15.11 ± 0.003 Å
b	13.307 ± 0.003 Å
c	19.705 ± 0.004 Å
α	90°
β	98.83 ± 0.03°
γ	90°
Cell volume	3915.1 ± 1.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1019
Residual factor for significantly intense reflections	0.057
Weighted residual factors for significantly intense reflections	0.1002
Weighted residual factors for all reflections included in the refinement	0.1174
Goodness-of-fit parameter for all reflections included in the refinement	1.112
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
295868 (current)	2024-11-12	cif/ Adding structures of 1573081, 1573082, 1573083 via cif-deposit CGI script.	1573081.cif