Crystallography Open Database

Information card for entry 4348019

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Structure parameters

Common name	[Co(tdmmb)(NCS)2]
Formula	C25 H21 Co N9 S2
Calculated formula	C25 H21 Co N9 S2
SMILES	c1cc2[n]3[Co]456([N](=C(c3c1)C)N(c1[n]6c3c(cc1)ccc1ccc([n]5c31)N([N]4=C2C)C)C)(N=C=S)N=C=S
Title of publication	Probing the Effect of Axial Ligands on Easy-Plane Anisotropy of Pentagonal-Bipyramidal Cobalt(II) Single-Ion Magnets.
Authors of publication	Shao, Dong; Zhang, Shao-Liang; Shi, Le; Zhang, Yi-Quan; Wang, Xin-Yi
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	21
Pages of publication	10859 - 10869
a	34.7559 ± 0.0019 Å
b	9.6439 ± 0.0005 Å
c	14.2612 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	4780.1 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0507
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1189
Weighted residual factors for all reflections included in the refinement	0.1191
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4348019.cif
232647	2019-11-23	cif/ Adding structures of 4348018, 4348019, 4348020 via cif-deposit CGI script.	4348019.cif