Crystallography Open Database

Information card for entry 7008259

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Structure parameters

Formula	C11 H22 Cu F N5 O3
Calculated formula	C11 H22 Cu F N5 O3
SMILES	[Cu]1234N5C(=O)C(F)C(=O)N4CC[NH]3CC[NH]2CC[NH]1CC5.O
Title of publication	Induction of B- to Z-DNA transition by copper and zinc complexes with C(15) substituted macrocyclic pentaaza ligands.
Authors of publication	Spingler, Bernhard; Da Pieve, Chiara
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2005
Journal issue	9
Pages of publication	1637 - 1643
a	8.7165 ± 0.0005 Å
b	11.8274 ± 0.0008 Å
c	14.3976 ± 0.0008 Å
α	90°
β	101.96 ± 0.006°
γ	90°
Cell volume	1452.08 ± 0.16 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0794
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1358
Weighted residual factors for all reflections included in the refinement	0.1546
Goodness-of-fit parameter for all reflections included in the refinement	0.92
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
301846 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/00/ Each referenced PubChem compound corresponds to the full crystal structure.	7008259.cif
179786	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/82.	7008259.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7008259.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7008259.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7008259.cif