Crystallography Open Database

Information card for entry 4038834

Preview

Coordinates	4038834.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H17 B Br F3 N2 O4
Calculated formula	C25 H17 B Br F3 N2 O4
Title of publication	Iodine-Catalyzed Synthesis of <i>N,N</i>'-Chelate Organoboron Aminoquinolate.
Authors of publication	Yang, Tianbao; Cao, Xin; Zhang, Xing-Xing; Ou, Yifeng; Au, Chak-Tong; Yin, Shuang-Feng; Qiu, Renhua
Journal of publication	The Journal of organic chemistry
Year of publication	2020
Journal volume	85
Journal issue	19
Pages of publication	12430 - 12443
a	17.3714 ± 0.0003 Å
b	14.8912 ± 0.0002 Å
c	9.2154 ± 0.0001 Å
α	90°
β	104.076 ± 0.001°
γ	90°
Cell volume	2312.27 ± 0.06 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	7
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	0.0372
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0942
Weighted residual factors for all reflections included in the refinement	0.0957
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
257133 (current)	2020-10-04	cif/ Updating files of 4038833, 4038834 Original log message: Adding full bibliography for 4038833--4038834.cif.	4038834.cif
256683	2020-09-24	cif/ Adding structures of 4038834 via cif-deposit CGI script.	4038834.cif