Crystallography Open Database

Information card for entry 7113076

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Structure parameters

Formula	C39 H40 N5 O9 Tb
Calculated formula	C39 H40 N5 O9 Tb
SMILES	[Tb]123([O]=C(C=C(O1)c1ccc(C#N)cc1)C)([O]=C(C)C=C(O2)c1ccc(C#N)cc1)([O]=C(C)C=C(O3)c1ccc(C#N)cc1)([O]=CN(C)C)[OH2].O=CN(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	9.774 ± 0.002 Å
b	10.682 ± 0.002 Å
c	19.281 ± 0.004 Å
α	91.16 ± 0.03°
β	101.99 ± 0.03°
γ	95.68 ± 0.03°
Cell volume	1957.7 ± 0.7 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.0371
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0966
Weighted residual factors for all reflections included in the refinement	0.0967
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	0.77487 Å
Diffraction radiation type	synchrotron
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.	7113076.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.	7113076.cif
112241	2014-04-30	cif/ Adding structures of 7113074, 7113075, 7113076 via cif-deposit CGI script.	7113076.cif