Crystallography Open Database

Information card for entry 4344568

Preview

Coordinates	4344568.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H73 F15 Fe2 N12 Na O15.5 S5
Calculated formula	C59 H73 F15 Fe2 N12 Na O15.5 S5
SMILES	[Fe]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.[Fe]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.S1(=[O][Na]2(O1)(OS(=[O]2)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F)(=O)C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.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	14.0975 ± 0.0017 Å
b	13.7505 ± 0.0016 Å
c	37.868 ± 0.004 Å
α	90°
β	96.079 ± 0.004°
γ	90°
Cell volume	7299.3 ± 1.4 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	8
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0662
Residual factor for significantly intense reflections	0.0537
Weighted residual factors for significantly intense reflections	0.1358
Weighted residual factors for all reflections included in the refinement	0.1446
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
258458 (current)	2020-10-19	cif/4 Fixing Z values and formulae	4344568.cif
175501	2016-02-04	cif/ Adding structures of 4344568 via cif-deposit CGI script.	4344568.cif