Crystallography Open Database

Information card for entry 1544338

Preview

Coordinates	1544338.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H9 B Br2 F2 N2 O2
Calculated formula	C11 H9 B Br2 F2 N2 O2
SMILES	[B]1(F)(F)[n]2c(Br)cc(c2=Cc2c(cc(Br)n12)OC)OC
Title of publication	Metal-Free and Versatile Synthetic Routes to Natural and Synthetic Prodiginines from Boron Dipyrrin.
Authors of publication	Li, Jin; Zhang, Qian; Yin, Jian; Yu, Changjiang; Cheng, Kai; Wei, Yun; Hao, Erhong; Jiao, Lijuan
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	21
Pages of publication	5696 - 5699
a	7.1123 ± 0.0011 Å
b	13.579 ± 0.002 Å
c	13.939 ± 0.002 Å
α	90°
β	100.474 ± 0.002°
γ	90°
Cell volume	1323.8 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.1073
Residual factor for significantly intense reflections	0.0992
Weighted residual factors for significantly intense reflections	0.3571
Weighted residual factors for all reflections included in the refinement	0.3795
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
187969 (current)	2016-11-06	cif/ Updating files of 1544337, 1544338 Original log message: Adding full bibliography for 1544337--1544338.cif.	1544338.cif
187488	2016-10-22	cif/ Adding structures of 1544338 via cif-deposit CGI script.	1544338.cif