Crystallography Open Database

Information card for entry 7113075

Preview

Coordinates	7113075.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H40 N5 Nd O9
Calculated formula	C39 H40 N5 Nd O9
SMILES	[Nd]123([O]=C(C)C=C(O1)c1ccc(C#N)cc1)([O]=C(C=C(O2)c1ccc(C#N)cc1)C)([O]=C(C)C=C(O3)c1ccc(C#N)cc1)([O]=CN(C)C)[OH2].N(C=O)(C)C
Title of publication	Monitoring the stepwise assembly of a 3-D framework from a supramolecular lanthanoid synthon by in situ infrared spectroscopy.
Authors of publication	Andrews, Philip C.; Gee, William J.; Junk, Peter C.; Krautscheid, Harald; MacLellan, Jonathan G.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	32
Pages of publication	5948 - 5950
a	9.8275 ± 0.0006 Å
b	10.7284 ± 0.0007 Å
c	19.2871 ± 0.0012 Å
α	91.021 ± 0.005°
β	102.172 ± 0.005°
γ	95.652 ± 0.005°
Cell volume	1976.6 ± 0.2 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0334
Residual factor for significantly intense reflections	0.0275
Weighted residual factors for significantly intense reflections	0.0614
Weighted residual factors for all reflections included in the refinement	0.0629
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
180244 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/30.	7113075.cif
112241	2014-04-30	cif/ Adding structures of 7113074, 7113075, 7113076 via cif-deposit CGI script.	7113075.cif