Crystallography Open Database

Information card for entry 4516877

Preview

Coordinates	4516877.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H32 B F2 N3 O4
Calculated formula	C39 H32 B F2 N3 O4
SMILES	[B]1(F)(F)[n]2c(cc(c2=Nc2c(c(c(c3ccc(cc3)OC)n12)/C=C/C(=O)OCC)c1ccccc1)c1ccccc1)c1ccc(cc1)OC
Title of publication	Synthesis, Structure, and Properties of β-Vinyl Ketone/Ester Functionalized AzaBODIPYs from FormylazaBODIPYs.
Authors of publication	Wang, Jun; Wu, Yayang; Sheng, Wanle; Yu, Changjiang; Wei, Yun; Hao, Erhong; Jiao, Lijuan
Journal of publication	ACS omega
Year of publication	2017
Journal volume	2
Journal issue	6
Pages of publication	2568 - 2576
a	10.8724 ± 0.0012 Å
b	12.3475 ± 0.0014 Å
c	13.0261 ± 0.0015 Å
α	106.184 ± 0.001°
β	98.292 ± 0.001°
γ	98.518 ± 0.001°
Cell volume	1628.9 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0775
Residual factor for significantly intense reflections	0.0595
Weighted residual factors for significantly intense reflections	0.179
Weighted residual factors for all reflections included in the refinement	0.1987
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
239605 (current)	2019-11-24	cif/ Adding structures of 4516874, 4516875, 4516876, 4516877 via cif-deposit CGI script.	4516877.cif