Crystallography Open Database

Information card for entry 7062930

Preview

Coordinates	7062930.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H33 N25
Calculated formula	C50 H33 N25
Title of publication	Novel helix-shape bis[1,2,4]triazolo[4,3-b:3′,4′-f][1,2,4,5]tetrazines: synthesis, optical and charge-transfer properties
Authors of publication	Korotina, Anna V.; Tolshchina, Svetlana G.; Gazizov, Denis A.; Steparuk, Alexander S.; Kim, Grigory A.; Demina, Nadezhda S.; Ganebnykh, Ilya N.; Slepukhin, Pavel A.; Aleksandrov, Alexey E.; Tameev, Alexey R.; Rusinov, Gennady L.
Journal of publication	New Journal of Chemistry
Year of publication	2024
Journal volume	48
Journal issue	5
Pages of publication	1983 - 1991
a	21.273 ± 0.004 Å
b	7.2489 ± 0.0012 Å
c	15.064 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2323 ± 0.7 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	3
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.1546
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.0456
Weighted residual factors for all reflections included in the refinement	0.0579
Goodness-of-fit parameter for all reflections included in the refinement	0.717
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
289579 (current)	2024-02-04	cif/ Updating files of 7062930, 7062931 Original log message: Adding full bibliography for 7062930--7062931.cif.	7062930.cif
288561	2023-12-28	cif/ Adding structures of 7062930, 7062931 via cif-deposit CGI script.	7062930.cif