Crystallography Open Database

Information card for entry 2311346

Preview

Coordinates	2311346.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(Nitrato-κ<i>O</i>)bis(1,10'-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II) nitrate gallic acid monosolvate monohydrate
Formula	C31 H24 Cu N6 O12
Calculated formula	C31 H24 Cu N6 O12
SMILES	[Cu]123(ON(=[O]1)=O)([n]1cccc4ccc5ccc[n]2c5c14)[n]1cccc2ccc4ccc[n]3c4c12.Oc1cc(cc(O)c1O)C(=O)O.O=N(=O)[O-].O
Title of publication	Crystal structure of (nitrato-κ<i>O</i>)bis-(1,10'-phenanthroline-κ<sup>2</sup><i>N</i>,<i>N</i>')copper(II) nitrate gallic acid monosolvate monohydrate.
Authors of publication	Shen, Fwu Ming; Lush, Shie Fu
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2016
Journal volume	72
Journal issue	Pt 11
Pages of publication	1577 - 1580
a	11.0235 ± 0.0004 Å
b	20.5399 ± 0.0009 Å
c	12.9222 ± 0.0005 Å
α	90°
β	93.25 ± 0.003°
γ	90°
Cell volume	2921.2 ± 0.2 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	5
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	0.0633
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.1282
Weighted residual factors for all reflections included in the refinement	0.1366
Goodness-of-fit parameter for all reflections included in the refinement	1.101
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
245813 (current)	2019-12-25	cif/ Adding structures of 2311346 via cif-deposit CGI script.	2311346.cif