Crystallography Open Database

Information card for entry 4516475

Preview

Coordinates	4516475.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[tetrakis{mu-(thymine-1-acetato-KO:KO´)}bis(dimethylformamide)dicopper(II)]-dimethylformamide (1/2)
Formula	C40 H44 Cu2 N12 O20
Calculated formula	C40 H44 Cu2 N12 O20
SMILES	CC1C(=O)NC(=O)N(C=1)CC1=[O][Cu]234([O]=CN(C)C)[O]=C(CN5C(=O)NC(=O)C(=C5)C)O[Cu]2([O]=CN(C)C)([O]=C(CN2C(=O)NC(=O)C(=C2)C)O3)(O1)[O]=C(CN1C(=O)NC(=O)C(=C1)C)O4.C(=O)N(C)C.C(=O)N(C)C
Title of publication	Asymmetric and Symmetric Dicopper(II) Paddle-Wheel Units with Modified Nucleobases
Authors of publication	Hassanein, Khaled; Castillo, Oscar; Gómez-García, Carlos J.; Zamora, Félix; Amo-Ochoa, Pilar
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	11
Pages of publication	5485
a	13.4524 ± 0.0004 Å
b	11.3654 ± 0.0003 Å
c	16.6721 ± 0.0004 Å
α	90°
β	94.674 ± 0.002°
γ	90°
Cell volume	2540.55 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0568
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.1517
Weighted residual factors for all reflections included in the refinement	0.1589
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
231334 (current)	2019-11-22	cif/ Adding structures of 4516474, 4516475, 4516476, 4516477, 4516478, 4516479 via cif-deposit CGI script.	4516475.cif