Crystallography Open Database

Information card for entry 4327808

Preview

Coordinates	4327808.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H48 N4 O2 Zr
Calculated formula	C30 H48 N4 O2 Zr
SMILES	[Zr]123([N]4(CCCN3CC[N]1(CCCN2CC4)Cc1ccccc1)Cc1ccccc1)(OC(C)C)OC(C)C
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	8.895 ± 0.004 Å
b	9.066 ± 0.004 Å
c	19.779 ± 0.008 Å
α	95.37 ± 0.03°
β	99.61 ± 0.02°
γ	108.22 ± 0.02°
Cell volume	1475.6 ± 1.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.1303
Residual factor for significantly intense reflections	0.0633
Weighted residual factors for significantly intense reflections	0.0959
Weighted residual factors for all reflections included in the refinement	0.1112
Goodness-of-fit parameter for all reflections included in the refinement	0.922
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
179381 (current)	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.	4327808.cif
76730	2013-03-21	cif/ Adding structures of 4327808 via cif-deposit CGI script.	4327808.cif