Crystallography Open Database

Information card for entry 1558275

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Structure parameters

Formula	C22 H30 B2 F8 N2 O2
Calculated formula	C22 H30 B2 F8 N2 O2
SMILES	[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].O[C@@H]([C@H]1[N+]2(CC[C@@H](C1)[C@H](C2)C=C)C)c1cc[n+](c2ccc(OC)cc12)C
Title of publication	Modulation of Charge Transfer by N-Alkylation to Control Photoluminescence Energy and Quantum Yield
Authors of publication	Turley, Andrew; Danos, Andrew; Prlj, Antonio; Monkman, Andrew P.; Curchod, Basile; McGonigal, Paul R.; Etherington, Marc Kenneth
Journal of publication	Chemical Science
Year of publication	2020
a	9.6961 ± 0.0003 Å
b	10.2407 ± 0.0003 Å
c	23.6533 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2348.65 ± 0.13 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0268
Residual factor for significantly intense reflections	0.0256
Weighted residual factors for significantly intense reflections	0.0638
Weighted residual factors for all reflections included in the refinement	0.0651
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1558275.cif
288505	2023-12-22	Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name.	1558275.cif
253052	2020-06-10	cif/ Adding structures of 1558274, 1558275 via cif-deposit CGI script.	1558275.cif