Crystallography Open Database

Information card for entry 7110049

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Coordinates	7110049.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H30 N6 Ni O16
Calculated formula	C28 H22 N6 Ni O16
SMILES	C1(c2ccc(C3=[NH+]CCN3)cc2)=[NH+]CCN1.c12cc(cc3[n]1[Ni]14(OC2=O)([n]2c(cc(cc2C(=O)O4)C(=O)O)C(=O)O1)OC3=O)C(=O)O.O.O.O.O
Title of publication	Molecular tectonics: from crystals to crystals of crystals
Authors of publication	Gabriela Marinescu; Sylvie Ferlay; Nathalie Kyritsakas; Mir Wais Hosseini
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	11209
a	19.1971 ± 0.0005 Å
b	9.631 ± 0.0002 Å
c	17.0962 ± 0.0004 Å
α	90°
β	106.581 ± 0.011°
γ	90°
Cell volume	3029.4 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0842
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1218
Weighted residual factors for all reflections included in the refinement	0.1405
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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