Crystallography Open Database

Information card for entry 2206780

2206779 << 2206780 >> 2206781

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Coordinates	2206780.cif
Structure factors	2206780.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	di-μ-isophthalato-bis[bis(isonicotinamide)copper(II)] trihydrate
Formula	C40 H38 Cu2 N8 O15
Calculated formula	C40 H38 Cu2 N8 O15
SMILES	[Cu]12([n]3ccc(cc3)C(=O)N)([n]3ccc(cc3)C(=O)N)[O]=C(c3cc(C(=O)O[Cu]4([n]5ccc(cc5)C(=O)N)([n]5ccc(cc5)C(=O)N)[O]=C(c5cc(ccc5)C(=O)O2)O[Cu]([n]2ccc(cc2)C(=O)N)([n]2ccc(cc2)C(=O)N)[O]=C(c2cc(C(=O)[O-])ccc2)O4)ccc3)O[Cu]([n]2ccc(cc2)C(=O)N)([n]2ccc(cc2)C(=O)N)[O]=C(c2cc(ccc2)C(=O)[O-])O1.O.O.O.O.O.O
Title of publication	Hydrogen bonding and π‒π stacking in di-μ-isophthalato-bis[bis(isonicotinamide)copper(II)] trihydrate
Authors of publication	Li, Chuanbi; Liu, Bo; Gao, Guanggang; Che, Guangbo
Journal of publication	Acta Crystallographica Section E
Year of publication	2005
Journal volume	61
Journal issue	9
Pages of publication	m1705 - m1707
a	10.0909 ± 0.0007 Å
b	12.7898 ± 0.0009 Å
c	17.5601 ± 0.0012 Å
α	95.6425 ± 0.0012°
β	99.8511 ± 0.0013°
γ	109.665 ± 0.0011°
Cell volume	2072.8 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0646
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.0907
Weighted residual factors for all reflections included in the refinement	0.0957
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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