Crystallography Open Database

Information card for entry 4301203

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Coordinates	4301203.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H41 Cl2 N5 O11
Calculated formula	C20 H41 Cl2 N5 O11
Title of publication	Pyridine-N-oxide Analogues of DOTA and Their Gadolinium(III) Complexes Endowed with a Fast Water Exchange on the Square-Antiprismatic Isomer
Authors of publication	Miloslav Polášek; Miroslava Šedinová; Jan Kotek; Luce Vander Elst; Robert N. Muller; Petr Hermann; Ivan Lukeš
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	455 - 465
a	17.0443 ± 0.0003 Å
b	15.204 ± 0.0003 Å
c	22.3388 ± 0.0003 Å
α	90°
β	101.258 ± 0.0011°
γ	90°
Cell volume	5677.52 ± 0.17 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0842
Residual factor for significantly intense reflections	0.0616
Weighted residual factors for significantly intense reflections	0.1567
Weighted residual factors for all reflections included in the refinement	0.1739
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	Yes
Has F_obs	No

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