Crystallography Open Database

Information card for entry 1570552

Preview

Coordinates	1570552.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H0.5 Cl2 Er N7 O14
Calculated formula	C28 H63 Cl2 Er N7 O14
Title of publication	LnDOTA puppeteering: removing the water molecule and imposing tetragonal symmetry.
Authors of publication	Manvell, Anna Schannong; Pfleger, Rouven; Bonde, Niels Andreas; Briganti, Matteo; Mattei, Carlo Andrea; Nannestad, Theis Brock; Weihe, Høgni; Powell, Annie K.; Ollivier, Jacques; Bendix, Jesper; Perfetti, Mauro
Journal of publication	Chemical science
Year of publication	2023
Journal volume	15
Journal issue	1
Pages of publication	113 - 123
a	17.4237 ± 0.0009 Å
b	17.4237 ± 0.0009 Å
c	6.7843 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2059.6 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	6
Space group number	100
Hermann-Mauguin space group symbol	P 4 b m
Hall space group symbol	P 4 -2ab
Residual factor for all reflections	0.0264
Residual factor for significantly intense reflections	0.0178
Weighted residual factors for significantly intense reflections	0.0365
Weighted residual factors for all reflections included in the refinement	0.0386
Goodness-of-fit parameter for all reflections included in the refinement	1.098
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
289394 (current)	2024-02-04	cif/ Updating files of 1570548, 1570549, 1570550, 1570551, 1570552, 1570553, 1570554 Original log message: Adding full bibliography for 1570548--1570554.cif.	1570552.cif
288276	2023-12-13	cif/ Adding structures of 1570548, 1570549, 1570550, 1570551, 1570552, 1570553, 1570554 via cif-deposit CGI script.	1570552.cif