Crystallography Open Database

Information card for entry 1569769

Preview

Coordinates	1569769.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H24 Cu N18 O4 Se2
Calculated formula	C26 H24 Cu N18 O4 Se2
SMILES	c1(c(C#N)n[se]n1)C(=O)[O-].c1[n](cc[nH]1)[Cu]([n]1c[nH]cc1)([n]1c[nH]cc1)([n]1c[nH]cc1)([n]1c[nH]cc1)[n]1c[nH]cc1.c1(c(C#N)n[se]n1)C(=O)[O-]
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	8.271 ± 0.0004 Å
b	20.2764 ± 0.0011 Å
c	10.189 ± 0.0005 Å
α	90°
β	101.361 ± 0.002°
γ	90°
Cell volume	1675.28 ± 0.15 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0249
Residual factor for significantly intense reflections	0.02
Weighted residual factors for significantly intense reflections	0.0489
Weighted residual factors for all reflections included in the refinement	0.0513
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
285986 (current)	2023-09-04	cif/ Adding structures of 1569769 via cif-deposit CGI script.	1569769.cif