Crystallography Open Database

Information card for entry 7127482

Preview

Coordinates	7127482.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H18 F6 N3 P
Calculated formula	C17 H18 F6 N3 P
SMILES	C(=C\c1ccc(cc1)N(C)C)(c1cc[n+](cc1)C)\C#N.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Optimising molecular rotors to AIE fluorophores for mitochondria uptake and retention.
Authors of publication	OwYong, Tze Cin; Ding, Siyang; Wu, Na; Fellowes, Thomas; Chen, Sijie; White, Jonathan M.; Wong, Wallace W. H.; Hong, Yuning
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	94
Pages of publication	14853 - 14856
a	6.352 ± 0.0001 Å
b	8.2274 ± 0.0001 Å
c	33.0348 ± 0.0006 Å
α	90°
β	91.298 ± 0.001°
γ	90°
Cell volume	1725.97 ± 0.05 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100.2 ± 0.6 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0736
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.1353
Weighted residual factors for all reflections included in the refinement	0.1504
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation probe	x-ray
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
259381 (current)	2020-12-01	cif/ Adding structures of 7127482, 7127483 via cif-deposit CGI script.	7127482.cif