Crystallography Open Database

Information card for entry 7007940

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Coordinates	7007940.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H80.1 Cl2 N4 O8.05 Zn2
Calculated formula	C56.95 H74.5 Cl2 N4 O8.05 Zn2
Title of publication	Dinuclear complexes of a pseudocalixarene macrocycle: structural consequences of intramolecular hydrogen bonding.
Authors of publication	Fontecha, Julia Barreira; Goetz, Sandrine; McKee, Vickie
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2005
Journal issue	5
Pages of publication	923 - 929
a	13.8372 ± 0.0007 Å
b	14.755 ± 0.0007 Å
c	16.8022 ± 0.0008 Å
α	103.488 ± 0.001°
β	95.663 ± 0.001°
γ	93.03 ± 0.001°
Cell volume	3309.4 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0827
Residual factor for significantly intense reflections	0.0722
Weighted residual factors for significantly intense reflections	0.2137
Weighted residual factors for all reflections included in the refinement	0.2262
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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