Crystallography Open Database

Information card for entry 1560864

Preview

Coordinates	1560864.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H36 Cu N2 O2
Calculated formula	C34 H36 Cu N2 O2
SMILES	c12O[Cu]3([N](=Cc1c1ccccc1cc2)C1CCCCC1)[N](=Cc1c(ccc2ccccc12)O3)C1CCCCC1
Title of publication	Supramolecular structures of NiII and CuII with the sterically demanding Schiff base dyes driven by cooperative action of preagostic and other non-covalent interactions
Authors of publication	Shiryaev, Alexey A.; Burkhanova, Tatyana M.; Mitoraj, Mariusz P.; Kukulka, Mercedes; Sagan, Filip; Mahmoudi, Ghodrat; Babashkina, Maria G.; Bolte, Michael; Safin, Damir A.
Journal of publication	IUCrJ
Year of publication	2021
Journal volume	8
Journal issue	3
a	11.0325 ± 0.001 Å
b	5.6889 ± 0.0003 Å
c	21.554 ± 0.002 Å
α	90°
β	99.41 ± 0.007°
γ	90°
Cell volume	1334.59 ± 0.19 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0455
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0812
Weighted residual factors for all reflections included in the refinement	0.0842
Goodness-of-fit parameter for all reflections included in the refinement	1.137
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
262797 (current)	2021-03-06	cif/ Adding structures of 1560861, 1560862, 1560863, 1560864 via cif-deposit CGI script.	1560864.cif