Crystallography Open Database

Information card for entry 7719618

7719617 << 7719618 >> 7719619

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Coordinates	7719618.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H164 Ba4 Hg4 N16 O66
Calculated formula	C64 H164 Ba4 Hg4 N16 O66
Title of publication	DOTA complexes with divalent zinc, cadmium and mercury: X-ray and solid-state NMR studies and solution isomerism.
Authors of publication	Obuch, Jakub; Císařová, Ivana; Brus, Jiří; Hermann, Petr
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2025
Journal volume	54
Journal issue	44
Pages of publication	16535 - 16549
a	17.7595 ± 0.0013 Å
b	17.8182 ± 0.0012 Å
c	20.9259 ± 0.0014 Å
α	81.131 ± 0.002°
β	88.647 ± 0.002°
γ	64.396 ± 0.002°
Cell volume	5893.3 ± 0.7 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 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	0.0213
Residual factor for significantly intense reflections	0.0205
Weighted residual factors for significantly intense reflections	0.0532
Weighted residual factors for all reflections included in the refinement	0.0536
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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