Crystallography Open Database

Information card for entry 4344566

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Structure parameters

Formula	C36 H60 Cl2 Co N8 O6
Calculated formula	C36 H60 Cl2 Co N8 O6
SMILES	C1c2cccc(C)[n]2[Co]2345[N]61CC[N]2(Cc1nc(ccc1)C)CC[N]4(Cc1cccc(C)[n]31)CC[N]5(Cc1nc(ccc1)C)CC6.O.O.O.O.[Cl-].O.O.[Cl-]
Title of publication	Six-coordinate Iron(II) and Cobalt(II) paraSHIFT Agents for Measuring Temperature by Magnetic Resonance Spectroscopy.
Authors of publication	Tsitovich, Pavel B.; Cox, Jordan M.; Benedict, Jason B.; Morrow, Janet R.
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	2
Pages of publication	700 - 716
a	11.3586 ± 0.0007 Å
b	14.8399 ± 0.001 Å
c	24.1643 ± 0.0016 Å
α	90°
β	98.4869 ± 0.001°
γ	90°
Cell volume	4028.5 ± 0.5 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0325
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.0792
Weighted residual factors for all reflections included in the refinement	0.0811
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation probe	x-ray
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.	4344566.cif
175499	2016-02-04	cif/ Adding structures of 4344566 via cif-deposit CGI script.	4344566.cif