Crystallography Open Database

Information card for entry 7703127

Preview

Coordinates	7703127.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) tetrathiocyanatocobaltate trihydrate.
Formula	C22 H42 Co2 N12 O7 S4
Calculated formula	C22 H42 Co2 N12 O7 S4
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	10.0766 ± 0.0005 Å
b	10.7225 ± 0.0006 Å
c	17.5231 ± 0.0009 Å
α	75.03 ± 0.002°
β	74.215 ± 0.002°
γ	82.412 ± 0.002°
Cell volume	1756.18 ± 0.16 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0608
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0681
Weighted residual factors for all reflections included in the refinement	0.0775
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	7703127.cif