Crystallography Open Database

Information card for entry 7127486

Preview

Coordinates	7127486.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H34 B F4 N O
Calculated formula	C53 H34 B F4 N O
SMILES	O1c2c3c(c4c[n+]5c(c6c(c(c5c5ccccc5)c5ccccc5)cccc6)c(c4c2)c2ccccc2)cccc3C(=C1c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-]
Title of publication	Switchable cascade C-H annulation to polycyclic pyryliums and pyridiniums: discovering mitochondria-targeting fluorescent probes.
Authors of publication	Chen, Xingyu; Yan, Lipeng; Liu, Yanhong; Yang, Yudong; You, Jingsong
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	95
Pages of publication	15080 - 15083
a	16.353 ± 0.0005 Å
b	13.2053 ± 0.0003 Å
c	20.2472 ± 0.0007 Å
α	90°
β	100.35 ± 0.003°
γ	90°
Cell volume	4301.2 ± 0.2 Å³
Cell temperature	296.4 ± 0.7 K
Ambient diffraction temperature	296.4 ± 0.7 K
Number of distinct elements	6
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	0.092
Residual factor for significantly intense reflections	0.0768
Weighted residual factors for significantly intense reflections	0.2365
Weighted residual factors for all reflections included in the refinement	0.2564
Goodness-of-fit parameter for all reflections included in the refinement	1.102
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
259643 (current)	2020-12-08	cif/ Adding structures of 7127485, 7127486, 7127487 via cif-deposit CGI script.	7127486.cif