Crystallography Open Database

Information card for entry 7718953

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Coordinates	7718953.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H36 Cl2 Cu N6 O8
Calculated formula	C27 H36 Cl2 Cu N6 O8
Title of publication	Macrocyclic transition-metal parashift complexes for MRI at clinical and pre-clinical magnetic fields.
Authors of publication	Rogers, Nicola J.; Ashok Kumar, Chowan; Alexander, Carlson; Bowdery, Daniel; Pavlovskaya, Galina; Harvey, Peter
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2025
Journal volume	54
Journal issue	28
Pages of publication	11036 - 11046
a	15.0287 ± 0.0003 Å
b	11.9831 ± 0.0002 Å
c	33.9757 ± 0.0007 Å
α	90°
β	91.601 ± 0.001°
γ	90°
Cell volume	6116.3 ± 0.2 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.047
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.1322
Weighted residual factors for all reflections included in the refinement	0.1348
Goodness-of-fit parameter for all reflections included in the refinement	1.089
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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