Crystallography Open Database

Information card for entry 7703274

Preview

Coordinates	7703274.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H48.5 Er N5 Na O12.25 P
Calculated formula	C30 H40 Er N5 Na O12.25 P
Title of publication	The solid-state structures and ligand cavity evaluation of lanthanide(iii) complexes of a DOTA analogue with a (dibenzylamino)methylphosphinate pendant arm.
Authors of publication	Urbanovský, Peter; Kotek, Jan; Císařová, Ivana; Hermann, Petr
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	5
Pages of publication	1555 - 1569
a	10.2212 ± 0.001 Å
b	15.323 ± 0.0013 Å
c	25.162 ± 0.002 Å
α	77.957 ± 0.003°
β	78.577 ± 0.003°
γ	89.761 ± 0.003°
Cell volume	3774.9 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.101
Residual factor for significantly intense reflections	0.0915
Weighted residual factors for significantly intense reflections	0.2019
Weighted residual factors for all reflections included in the refinement	0.2082
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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
248941 (current)	2020-03-05	cif/ Updating files of 7703270, 7703271, 7703272, 7703273, 7703274, 7703275, 7703276, 7703277, 7703278, 7703279, 7703280, 7703281, 7703282, 7703283 Original log message: Adding full bibliography for 7703270--7703283.cif.	7703274.cif
246853	2020-01-15	cif/ Adding structures of 7703270, 7703271, 7703272, 7703273, 7703274, 7703275, 7703276, 7703277, 7703278, 7703279, 7703280, 7703281, 7703282, 7703283 via cif-deposit CGI script.	7703274.cif