Crystallography Open Database

Information card for entry 1516551

Preview

Coordinates	1516551.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H40 B2 F8 Fe N6 O5
Calculated formula	C31 H32 B2 F8 Fe N6 O3
SMILES	[Fe]1234([OH2])[n]5c(C(c6[n]2cccc6)(c2[n]3c(C(C)(c3[n]1cccc3)c1[n]4cccc1)cc(N(C)C)c2)C)cccc5.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].O.O
Title of publication	Spin crossover iron(ii) complexes as PARACEST MRI thermometers
Authors of publication	Jeon, Ie-Rang; Park, Jesse G.; Haney, Chad R.; Harris, T. David
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	6
Pages of publication	2461
a	11.904 ± 0.007 Å
b	12.224 ± 0.007 Å
c	13.994 ± 0.008 Å
α	107.153 ± 0.001°
β	110.035 ± 0.001°
γ	103.564 ± 0.001°
Cell volume	1695.5 ± 1.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0541
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.1101
Weighted residual factors for all reflections included in the refinement	0.1148
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516551.cif
116028	2014-06-06	cif/ Adding structures of 1516551 via cif-deposit CGI script.	1516551.cif