Crystallography Open Database

Information card for entry 8000352

Preview

Coordinates	8000352.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H51 B Cl Co N9 O3
Calculated formula	C31 H51 B Cl Co N9 O3
SMILES	[Co]12345[N](OB(O[N]2=C(C)c2[n]3[nH]cc2)(O[N]4=C(C)c2[n]5[nH]cc2)CCCCCCCCCCCCCCCC)=C(C)c2[n]1[nH]cc2.[Cl-]
Title of publication	Polymorphism in a Cobalt-Based Single-Ion Magnet Tuning Its Barrier to Magnetization Relaxation.
Authors of publication	Pavlov, Alexander A.; Nelyubina, Yulia V.; Kats, Svitlana V.; Penkova, Larysa V.; Efimov, Nikolay N.; Dmitrienko, Artem O.; Vologzhanina, Anna V.; Belov, Alexander S.; Voloshin, Yan Z.; Novikov, Valentin V.
Journal of publication	The journal of physical chemistry letters
Year of publication	2016
Journal volume	7
Journal issue	20
Pages of publication	4111 - 4116
a	8.1868 ± 0.0007 Å
b	8.2071 ± 0.0007 Å
c	29.482 ± 0.003 Å
α	84.999 ± 0.007°
β	84.042 ± 0.006°
γ	63.879 ± 0.005°
Cell volume	1767.1 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1516
Residual factor for significantly intense reflections	0.1451
Weighted residual factors for significantly intense reflections	0.3514
Weighted residual factors for all reflections included in the refinement	0.3567
Goodness-of-fit parameter for all reflections included in the refinement	2.465
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
236647 (current)	2019-11-24	cif/ Adding structures of 8000352 via cif-deposit CGI script.	8000352.cif