Crystallography Open Database

Information card for entry 7703126

Preview

Coordinates	7703126.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(2,2',2'',2'''-(1,4,8,11-Tetraazacyclotetradecane-1,4,8,11-tetrayl)tetraacetamide)-cobalt(ii) dithiocyanate.
Formula	C20 H36 Co N10 O4 S2
Calculated formula	C20 H36 Co N10 O4 S2
Title of publication	Isomeric Co(ii) paraCEST agents as pH responsive MRI probes.
Authors of publication	Bond, Christopher J.; Cineus, Roy; Nazarenko, Alexander Y.; Spernyak, Joseph A.; Morrow, Janet R.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	2
Pages of publication	279 - 284
a	8.7005 ± 0.0006 Å
b	12.9672 ± 0.0011 Å
c	11.9397 ± 0.0011 Å
α	90°
β	104.61 ± 0.003°
γ	90°
Cell volume	1303.49 ± 0.19 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.036
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for significantly intense reflections	0.0728
Weighted residual factors for all reflections included in the refinement	0.0765
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
246458 (current)	2020-01-03	cif/ Adding structures of 7703126, 7703127, 7703128 via cif-deposit CGI script.	7703126.cif