Crystallography Open Database

Information card for entry 7113074

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Structure parameters

Formula	C38 H40 N Nd O10
Calculated formula	C38 H40 N Nd O10
SMILES	[Nd]123([O]=C(C)C=C(O1)c1ccc(OC)cc1)([n]1ccccc1)([O]=C(C)C=C(O2)c1ccc(OC)cc1)(OC(=CC(=[O]3)c1ccc(OC)cc1)C)[OH2]
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	15.944 ± 0.003 Å
b	17.819 ± 0.004 Å
c	12.906 ± 0.003 Å
α	90°
β	93.01 ± 0.03°
γ	90°
Cell volume	3661.6 ± 1.4 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
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	0.1366
Residual factor for significantly intense reflections	0.0759
Weighted residual factors for significantly intense reflections	0.1711
Weighted residual factors for all reflections included in the refinement	0.1979
Goodness-of-fit parameter for all reflections included in the refinement	0.927
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7113074.cif
180244	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.	7113074.cif
112241	2014-04-30	cif/ Adding structures of 7113074, 7113075, 7113076 via cif-deposit CGI script.	7113074.cif