Crystallography Open Database

Information card for entry 1569978

Preview

Coordinates	1569978.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H31 B F2 N4 O
Calculated formula	C27 H31 B F2 N4 O
SMILES	F[B]1(F)N(=Nc2ccc(OCCCCCCCCCC)cc2)=C(c2[n]1c1c(cc2)cccc1)C#N
Title of publication	Visible light activated energy storage in solid-state Azo-BF<sub>2</sub> switches.
Authors of publication	Qiu, Qianfeng; Qi, Qingkai; Usuba, Junichi; Lee, Karina; Aprahamian, Ivan; Han, Grace G. D.
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	41
Pages of publication	11359 - 11364
a	7.9997 ± 0.0003 Å
b	11.4194 ± 0.0004 Å
c	14.6997 ± 0.0006 Å
α	72.158 ± 0.003°
β	82.26 ± 0.003°
γ	72.295 ± 0.003°
Cell volume	1216.44 ± 0.08 Å³
Cell temperature	99.9 ± 0.6 K
Ambient diffraction temperature	99.9 ± 0.6 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	0.0417
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.1023
Weighted residual factors for all reflections included in the refinement	0.1059
Goodness-of-fit parameter for all reflections included in the refinement	1.103
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
287291 (current)	2023-11-06	cif/ Updating files of 1569977, 1569978, 1569979, 1569980 Original log message: Adding full bibliography for 1569977--1569980.cif.	1569978.cif
286543	2023-09-27	cif/ Adding structures of 1569977, 1569978, 1569979, 1569980 via cif-deposit CGI script.	1569978.cif