Crystallography Open Database

Information card for entry 4344569

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Structure parameters

Formula	C27 H36 Co N8 O6
Calculated formula	C27 H36 Co N8 O6
SMILES	[Co]12345[N]6(Cc7[n]1c(ccc7)C)CC[N]2(Cc1[n]3c(ccc1)C)CC[N]4(Cc1[n]5c(ccc1)C)CC6.O=N(=O)[O-].O=N(=O)[O-]
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	18.3433 ± 0.0007 Å
b	18.0221 ± 0.0007 Å
c	18.908 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	6250.7 ± 0.4 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0642
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.1178
Weighted residual factors for all reflections included in the refinement	0.1251
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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.	4344569.cif
175502	2016-02-04	cif/ Adding structures of 4344569 via cif-deposit CGI script.	4344569.cif