Crystallography Open Database

Information card for entry 8105843

Preview

Coordinates	8105843.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H26 Cl3 N4 Nd O4
Calculated formula	C27 H26 Cl3 N4 Nd O4
SMILES	[Nd]123456(Oc7c(C=[N]4CC[N]3(CC[N]5=Cc3c(O1)ccc(Cl)c3)CC[N]6=Cc1c(O2)ccc(Cl)c1)cc(Cl)cc7)[OH2]
Title of publication	Crystal structure of aqua-2,2′,2′′-(((nitrilo-κN-tris(ethane-2,1-diyl))tris(azanylylidene-κ3 N′,N′′,N′′′))tris(methanylylidene))tris(4-chlorophenolato-κ3 O,O′,O′′)neodymium(III), C27H26Cl3N4NdO4
Authors of publication	Lee, See Mun; Lo, Kong Mun; Tiekink, Edward R.T.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2019
Journal volume	234
Journal issue	4
Pages of publication	765 - 767
a	13.6408 ± 0.0001 Å
b	20.3377 ± 0.0002 Å
c	10.7272 ± 0.0001 Å
α	90°
β	109.896 ± 0.001°
γ	90°
Cell volume	2798.34 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0342
Residual factor for significantly intense reflections	0.0258
Weighted residual factors for significantly intense reflections	0.0562
Weighted residual factors for all reflections included in the refinement	0.059
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
278108 (current)	2022-09-23	cif/ Adding structures of 8105843 via cif-deposit CGI script.	8105843.cif