Crystallography Open Database

Information card for entry 4308422

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Coordinates	4308422.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H45 Cl2 N6 Ni2 O10
Calculated formula	C50 H45 Cl2 N6 Ni2 O10
SMILES	[Ni]1234[O]5[Ni]671[N]1[C@@H]([C@H]([N]7=Cc7c5c(C=[N]4[C@@H]([C@H]([N]3=Cc3cc(cc(C=1)c3[O]26)C)c1ccccc1)c1ccccc1)cc(c7)C)c1ccccc1)c1ccccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC.N#CC
Title of publication	Novel Chiral "Calixsalen" Macrocycle and Chiral Robson-type Macrocyclic Complexes
Authors of publication	Gao, Jian; Reibenspies, Joseph H.; Zingaro, Ralph A.; Woolley, F. Ross; Martell, Arthur E.; Clearfield, Abraham
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Journal issue	2
Pages of publication	232 - 241
a	10.2115 ± 0.0004 Å
b	10.2115 ± 0.0004 Å
c	43.848 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4572.2 ± 0.4 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	78
Hermann-Mauguin space group symbol	P 43
Hall space group symbol	P 4cw
Residual factor for all reflections	0.0514
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.0993
Weighted residual factors for all reflections included in the refinement	0.1174
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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