Crystallography Open Database

Information card for entry 1569980

Preview

Coordinates	1569980.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H35 B F2 N4 O
Calculated formula	C29 H35 B F2 N4 O
SMILES	F[B]1(F)N(=Nc2ccc(OCCCCCCCCCCCC)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	7.9249 ± 0.0002 Å
b	11.3974 ± 0.0003 Å
c	16.0639 ± 0.0004 Å
α	98.41 ± 0.002°
β	102.69 ± 0.002°
γ	108.1 ± 0.002°
Cell volume	1308.96 ± 0.06 Å³
Cell temperature	100 ± 0.4 K
Ambient diffraction temperature	100 ± 0.4 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	0.0999
Residual factor for significantly intense reflections	0.0902
Weighted residual factors for significantly intense reflections	0.2406
Weighted residual factors for all reflections included in the refinement	0.2478
Goodness-of-fit parameter for all reflections included in the refinement	1.118
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.	1569980.cif
286543	2023-09-27	cif/ Adding structures of 1569977, 1569978, 1569979, 1569980 via cif-deposit CGI script.	1569980.cif