Crystallography Open Database

Information card for entry 4339952

Preview

Coordinates	4339952.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H39 F3 N7 Na O11 S
Calculated formula	C23 H39 F3 N7 Na O11 S
SMILES	C1C[N]23CC[N]45CC[N]67CC[N]81[C@H](CCN=N#N)C(=[O][Na]3578([O]=C(C2)OC)([O]=C(C4)OC)[O]=C(C6)OC)OC.C(F)(F)(F)S(=O)(=O)[O-]
Title of publication	Bifunctional chelates optimized for molecular MRI.
Authors of publication	Wiener, Erik C.; Abadjian, Marie-Caline; Sengar, Raghvendra; Vander Elst, Luce; Van Niekerk, Christoffel; Grotjahn, Douglas B.; Leung, Po Yee; Schulte, Christie; Moore, Curtis E.; Rheingold, Arnold L.
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	13
Pages of publication	6554 - 6568
a	10.576 ± 0.0008 Å
b	13.0209 ± 0.0009 Å
c	24.2852 ± 0.0017 Å
α	90°
β	100.771 ± 0.006°
γ	90°
Cell volume	3285.4 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.149
Residual factor for significantly intense reflections	0.0831
Weighted residual factors for significantly intense reflections	0.2064
Weighted residual factors for all reflections included in the refinement	0.2504
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179502 (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 4/33/99.	4339952.cif
121165	2014-08-05	cif/ Updating files of 4339951, 4339952 Original log message: Adding full bibliography for 4339951--4339952.cif.	4339952.cif
117748	2014-06-17	cif/ Adding structures of 4339952 via cif-deposit CGI script.	4339952.cif