Crystallography Open Database

Information card for entry 7008258

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Coordinates	7008258.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H30 F N5 O7 Zn
Calculated formula	C15 H30 F N5 O7 Zn
SMILES	[Zn]12([NH]3CCNC(=O)C(F)C(=O)NCC[NH]2CC[NH]1CC3)(OC(=O)C)OC(=O)C.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	15.2026 ± 0.0008 Å
b	9.1232 ± 0.0004 Å
c	30.4076 ± 0.0014 Å
α	90°
β	100.81 ± 0.006°
γ	90°
Cell volume	4142.6 ± 0.4 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0616
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1258
Weighted residual factors for all reflections included in the refinement	0.1342
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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