Crystallography Open Database

Information card for entry 4309597

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Coordinates	4309597.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34.5 H39 Cl3 Cu1.5 N6 O4.5
Calculated formula	C39.5 H32 Cl3 Cu2 N8
Title of publication	Calix[4]pyrrole Schiff Base Macrocycles: Novel Binucleating Ligands for Cu(I) and Cu(II)
Authors of publication	Jacqueline M. Veauthier; Elisa Tomat; Vincent M. Lynch; Jonathan L. Sessler; Utkir Mirsaidov; John T. Markert
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	6736 - 6743
a	12.884 ± 0.0002 Å
b	13.3 ± 0.0002 Å
c	23.956 ± 0.0004 Å
α	89.044 ± 0.0006°
β	76.486 ± 0.0006°
γ	68.324 ± 0.0006°
Cell volume	3698.11 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1679
Residual factor for significantly intense reflections	0.0867
Weighted residual factors for significantly intense reflections	0.1706
Weighted residual factors for all reflections included in the refinement	0.1932
Goodness-of-fit parameter for all reflections included in the refinement	1.906
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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