Crystallography Open Database

Information card for entry 4311440

Preview

Coordinates	4311440.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H34 Cu N5 O12
Calculated formula	C22 H33 Cu N5 O12
SMILES	[Cu]123([O]([C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)CC[N]1(Cc1[n]2cccc1)Cc1[n]3cccc1)[O]=N(=O)C.O=N(=O)[O-].OC
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	8.7208 ± 0.0007 Å
b	16.3103 ± 0.0011 Å
c	9.8981 ± 0.0008 Å
α	90°
β	104.383 ± 0.004°
γ	90°
Cell volume	1363.77 ± 0.18 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	0.086
Goodness-of-fit parameter for all reflections included in the refinement	0.947
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4311440.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4311440.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4311440.cif
2939	2010-11-13	../uploads/cif-deposit/cod/cif Adding structures of 4311440 via cif-deposit CGI script.	4311440.cif