Crystallography Open Database

Information card for entry 4311439

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Structure parameters

Formula	C28 H35 Cu N5 O16
Calculated formula	C28 H35 Cu N5 O16
SMILES	[Cu]123([O]([C@@H]4O[C@@H]([C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]4OC(=O)C)COC(=O)C)CC[N]1(Cc1[n]2cccc1)Cc1[n]3cccc1)ON(=O)=O.O=N(=O)[O-]
Title of publication	Control of Oxygen Atom Chirality and Chelate Ring Conformation by Protected/Free Sugar Hydroxyl Groups in Glucose-Pendant Dipicolylamine-Copper(II) Complexes
Authors of publication	Yuji Mikata; Yuko Sugai; Shigenobu Yano
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	4778 - 4780
a	10.0348 ± 0.0007 Å
b	13.5631 ± 0.0009 Å
c	12.4213 ± 0.001 Å
α	90°
β	95.336 ± 0.004°
γ	90°
Cell volume	1683.2 ± 0.2 Å³
Cell temperature	173.1 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.033
Weighted residual factors for all reflections included in the refinement	0.073
Goodness-of-fit parameter for all reflections included in the refinement	0.951
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKalpha
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301837 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure.	4311439.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4311439.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4311439.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4311439.cif
2938	2010-11-13	../uploads/cif-deposit/cod/cif Adding structures of 4311439 via cif-deposit CGI script.	4311439.cif