Crystallography Open Database

Information card for entry 7037349

Preview

Coordinates	7037349.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H44 F6 N4 Ni O8 S2
Calculated formula	C28 H44 F6 N4 Ni O8 S2
SMILES	[Ni]123([OH2])([OH2])[N]4(CC[NH]1CCC[N]2(CC[NH]3CCC4)CC(F)(F)F)CC(F)(F)F.S(=O)(=O)([O-])c1ccc(cc1)C.S(=O)(=O)([O-])c1ccc(cc1)C
Title of publication	Nickel(ii) complexes of N-CH2CF3 cyclam derivatives as contrast agents for (19)F magnetic resonance imaging.
Authors of publication	Blahut, Jan; Hermann, Petr; Gálisová, Andrea; Herynek, Vít; Císařová, Ivana; Tošner, Zdeněk; Kotek, Jan
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	45
Journal issue	2
Pages of publication	474 - 478
a	8.7262 ± 0.0003 Å
b	25.5904 ± 0.0015 Å
c	30.9247 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	6905.7 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
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	0.1029
Residual factor for significantly intense reflections	0.0563
Weighted residual factors for significantly intense reflections	0.106
Weighted residual factors for all reflections included in the refinement	0.1212
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
175988 (current)	2016-02-05	cif/ Updating files of 7037346, 7037347, 7037348, 7037349, 7037350, 7037351 Original log message: Adding full bibliography for 7037346--7037351.cif.	7037349.cif
170436	2015-11-21	cif/ Adding structures of 7037346, 7037347, 7037348, 7037349, 7037350, 7037351 via cif-deposit CGI script.	7037349.cif