Crystallography Open Database

Information card for entry 1502716

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Structure parameters

Formula	C32 H38 Cl4 Cu2 N6 O12
Calculated formula	C32 H38 Cl4 Cu2 N6 O12
Title of publication	Potential cross-linking transition metal complexes (M = Ni, Cu, Zn) in the ligand-modified LNA duplexes.
Authors of publication	Hirva, Pipsa; Nielsen, Anne; Bond, Andrew D.; McKenzie, Christine J.
Journal of publication	The journal of physical chemistry. B
Year of publication	2010
Journal volume	114
Journal issue	36
Pages of publication	11942 - 11948
a	8.0644 ± 0.0003 Å
b	19.3905 ± 0.0006 Å
c	12.439 ± 0.0004 Å
α	90°
β	99.56 ± 0.001°
γ	90°
Cell volume	1918.11 ± 0.11 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	6
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	0.0783
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for significantly intense reflections	0.1128
Weighted residual factors for all reflections included in the refinement	0.1189
Goodness-of-fit parameter for all reflections included in the refinement	1.127
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1502716.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1502716.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502716.cif
36666	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502715, 1502716, 1502717 via cif-deposit CGI script.	1502716.cif