Crystallography Open Database

Information card for entry 4327807

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Structure parameters

Formula	C34 H55 N5 O3 Zr
Calculated formula	C34 H55 N5 O3 Zr
SMILES	[Zr]123(OC(C)C)(OC(C)C)N4CCCN(Cc5ccccc5)CC[N]1(C(=O)N2C(C)C)CCC[N]3(Cc1ccccc1)CC4
Title of publication	Cyclam Functionalization through Isocyanate Insertion in Zr-N Bonds
Authors of publication	Luis G. Alves; Ana M. Martins
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	10 - 12
a	23.888 ± 0.003 Å
b	9.4759 ± 0.0009 Å
c	17.056 ± 0.002 Å
α	90°
β	92.546 ± 0.004°
γ	90°
Cell volume	3857 ± 0.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0839
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.1167
Weighted residual factors for all reflections included in the refinement	0.1268
Goodness-of-fit parameter for all reflections included in the refinement	0.975
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
301838 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure.	4327807.cif
179381	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/78.	4327807.cif
76729	2013-03-21	cif/ Adding structures of 4327807 via cif-deposit CGI script.	4327807.cif