Crystallography Open Database

Information card for entry 7061263

Preview

Coordinates	7061263.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	BuO-BTD
Formula	C26 H28 N2 O2 S
Calculated formula	C26 H28 N2 O2 S
Title of publication	Design and synthesis of benzothiadiazole-based molecular systems: self-assembly, optical and electronic properties
Authors of publication	Miranda-Olvera, Montserrat; Arcos-Ramos, Rafael; Maldonado-Domínguez, Mauricio; Salmon, Lionel; Molnár, Gábor; Bousseksou, Azzedine; del Pilar Carreón-Castro, María
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	11
Pages of publication	4992 - 5001
a	7.7834 ± 0.0002 Å
b	76.7442 ± 0.0014 Å
c	11.2014 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	6690.9 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P n c a
Hall space group symbol	-P 2a 2n
Residual factor for all reflections	0.1227
Residual factor for significantly intense reflections	0.1188
Weighted residual factors for significantly intense reflections	0.2496
Weighted residual factors for all reflections included in the refinement	0.2511
Goodness-of-fit parameter for all reflections included in the refinement	1.212
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
275039 (current)	2022-05-05	cif/ Updating files of 7061263 Original log message: Adding full bibliography for 7061263.cif.	7061263.cif
272364	2022-02-01	cif/ Adding structures of 7061263 via cif-deposit CGI script.	7061263.cif