Crystallography Open Database

Information card for entry 7121277

Preview

Coordinates	7121277.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 B F2 N3 O
Calculated formula	C20 H20 B F2 N3 O
SMILES	F[B]1(F)[n]2c(=C(c3n1ccc3)c1ccc(cc1)C)ccc2N1CCOCC1
Title of publication	Silver-mediated direct C-H amination of BODIPYs for screening endoplasmic reticulum-targeting reagents.
Authors of publication	Zhang, Huaxing; Chen, Xingyu; Lan, Jingbo; Liu, Yanhong; Zhou, Fulin; Wu, Di; You, Jingsong
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	26
Pages of publication	3219 - 3222
a	15.2429 ± 0.0005 Å
b	8.7432 ± 0.0002 Å
c	15.0494 ± 0.0004 Å
α	90°
β	115.235 ± 0.003°
γ	90°
Cell volume	1814.25 ± 0.1 Å³
Cell temperature	294.24 ± 0.1 K
Ambient diffraction temperature	294.24 ± 0.1 K
Number of distinct elements	6
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	0.0857
Residual factor for significantly intense reflections	0.0795
Weighted residual factors for significantly intense reflections	0.1858
Weighted residual factors for all reflections included in the refinement	0.1974
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
228177 (current)	2019-11-17	cif/ Updating files of 7121276, 7121277 Original log message: Adding full bibliography for 7121276--7121277.cif.	7121277.cif
206404	2018-02-14	cif/ Adding structures of 7121276, 7121277 via cif-deposit CGI script.	7121277.cif