Crystallography Open Database

Information card for entry 4330269

Preview

Coordinates	4330269.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H50 Gd N7 O17 S Zn
Calculated formula	C31 H34 Gd N7 O17 S Zn
SMILES	[Gd]1234567(OC(=O)C[N]84CC[N]5(CC[N]6(CC[N]7(CC8)CC(=[O]3)N3[Zn]4([OH2])([OH2])N(S(=O)(=O)c5c3cccc5)c3cccc5ccc[n]4c35)CC(=O)O2)CC(=O)O1)[OH2].O.O.O.O.O
Title of publication	Zn2+Responsive Bimodal Magnetic Resonance Imaging and Fluorescent Imaging Probe Based on a Gadolinium(III) Complex
Authors of publication	Jian Luo; Wei-Sheng Li; Peng Xu; Li-Yi Zhang; Zhong-Ning Chen
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	9508 - 9516
a	11.156 ± 0 Å
b	12.1794 ± 0.0001 Å
c	17.0359 ± 0.0001 Å
α	70.941 ± 0.006°
β	76.769 ± 0.006°
γ	64.777 ± 0.005°
Cell volume	1968.31 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0382
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0827
Weighted residual factors for all reflections included in the refinement	0.0855
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
179405 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/02.	4330269.cif
79520	2013-04-05	cif/ Adding structures of 4330269 via cif-deposit CGI script.	4330269.cif