Crystallography Open Database

Information card for entry 1568240

Preview

Coordinates	1568240.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H8 N4 O3 Se
Calculated formula	C7 H8 N4 O3 Se
Title of publication	Chalcogen bonding in copper(II)-mediated synthesis.
Authors of publication	Aliyeva, Vusala A.; Gurbanov, Atash V.; Mahmoud, Abdallah G.; Gomila, Rosa M.; Frontera, Antonio; Mahmudov, Kamran T.; Pombeiro, Armando J. L.
Journal of publication	Faraday discussions
Year of publication	2023
Journal volume	244
Journal issue	0
Pages of publication	77 - 95
a	21.779 ± 0.003 Å
b	3.8696 ± 0.0004 Å
c	24.33 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2050.4 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0466
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.0886
Weighted residual factors for all reflections included in the refinement	0.0903
Goodness-of-fit parameter for all reflections included in the refinement	1.11
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
286135 (current)	2023-09-05	cif/ Updating files of 1568240, 1568241, 1568242, 1568243 Original log message: Adding full bibliography for 1568240--1568243.cif.	1568240.cif
280239	2023-01-07	cif/ Adding structures of 1568240 via cif-deposit CGI script.	1568240.cif