Crystallography Open Database

Information card for entry 1573407

Preview

Coordinates	1573407.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H19 N3 O
Calculated formula	C17 H19 N3 O
SMILES	O=CNc1c(c(c(/N=N/c2ccccc2)c(c1C)C)C)C
Title of publication	Designing a visible light-mediated double photoswitch: a combination of biradical and azobenzene structural motifs that can be switched independently.
Authors of publication	Pilopp, Yannic; Beer, Henrik; Bresien, Jonas; Michalik, Dirk; Villinger, Alexander; Schulz, Axel
Journal of publication	Chemical science
Year of publication	2025
Journal volume	16
Journal issue	2
Pages of publication	876 - 888
a	4.6237 ± 0.0006 Å
b	9.0404 ± 0.0011 Å
c	35.034 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1464.4 ± 0.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0558
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.107
Weighted residual factors for all reflections included in the refinement	0.1135
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
298127 (current)	2025-03-04	cif/ Updating files of 1573403, 1573404, 1573405, 1573406, 1573407 Original log message: Adding full bibliography for 1573403--1573407.cif.	1573407.cif
296239	2024-12-06	cif/ Adding structures of 1573403, 1573404, 1573405, 1573406, 1573407 via cif-deposit CGI script.	1573407.cif