Crystallography Open Database

Information card for entry 8000353

Preview

Coordinates	8000353.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	32.44 ± 0.007 Å
b	8.0312 ± 0.0016 Å
c	13.936 ± 0.003 Å
α	90°
β	90.734 ± 0.004°
γ	90°
Cell volume	3630.5 ± 1.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0989
Residual factor for significantly intense reflections	0.0753
Weighted residual factors for significantly intense reflections	0.1816
Weighted residual factors for all reflections included in the refinement	0.1975
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
236648 (current)	2019-11-24	cif/ Adding structures of 8000353 via cif-deposit CGI script.	8000353.cif