Crystallography Open Database

Information card for entry 1555385

Preview

Coordinates	1555385.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H34 B2 F4 N4
Calculated formula	C30 H34 B2 F4 N4
SMILES	[B]1(F)(F)[n]2c(ccc2=Cc2c(c3c4c(c5C=c6ccc(C(C)(C)C)[n]6[B](F)(F)n5c4CCc3n12)C)C)C(C)(C)C
Title of publication	Conformation-Restricted Partially and Fully Fused BODIPY Dimers as Highly Stable Near-Infrared Fluorescent Dyes.
Authors of publication	Wang, Jun; Wu, Qinghua; Wang, Shaowu; Yu, Changjiang; Li, Jin; Hao, Erhong; Wei, Yun; Mu, Xiaolong; Jiao, Lijuan
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	21
Pages of publication	5360 - 5363
a	17.6404 ± 0.0015 Å
b	8.5702 ± 0.0008 Å
c	20.1377 ± 0.0017 Å
α	90°
β	114.568 ± 0.001°
γ	90°
Cell volume	2768.8 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	5
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	0.0864
Residual factor for significantly intense reflections	0.0571
Weighted residual factors for significantly intense reflections	0.1591
Weighted residual factors for all reflections included in the refinement	0.1764
Goodness-of-fit parameter for all reflections included in the refinement	1.289
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
238591 (current)	2019-11-24	cif/ Adding structures of 1555384, 1555385 via cif-deposit CGI script.	1555385.cif