Crystallography Open Database

Information card for entry 7064401

Preview

Coordinates	7064401.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74.4 H90 Dy3 N9 O21.6
Calculated formula	C74.4 H90 Dy3 N9 O21.6
Title of publication	Experimental and theoretical insights into two tri- and tetranuclear DyIII SMMs reveal the unusual superiority of triangular dodecahedral DyIII over square antiprismatic DyIII as an SIM centre
Authors of publication	Pramanik, Abhishek; Mandal, Shuvankar; Borgohain, Parismita; Martins, Daniel O. T. A.; Sparkes, Hazel A.; Tuna, Floriana; Singh, Saurabh Kumar; Mohanta, Sasankasekhar
Journal of publication	New Journal of Chemistry
Year of publication	2026
Journal volume	50
Journal issue	15
Pages of publication	6330 - 6346
a	16.444 ± 0.0006 Å
b	21.6279 ± 0.0008 Å
c	23.6553 ± 0.0008 Å
α	103.938 ± 0.001°
β	96.07 ± 0.001°
γ	90.266 ± 0.001°
Cell volume	8115.6 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0521
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.092
Weighted residual factors for all reflections included in the refinement	0.1014
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
305715 (current)	2026-05-04	cif/ Adding structures of 7064401, 7064402 via cif-deposit CGI script.	7064401.cif