Crystallography Open Database

Information card for entry 7063205

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Coordinates	7063205.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C121 H112 Cu6 N18 O23
Calculated formula	C116 H92 Cu6 N18 O18
Title of publication	Structural basis for Cu(ii) metallocycle hexamer formation
Authors of publication	Bracken, Matthew L.; Fernandes, Manuel A.; Wamwangi, Daniel; Munro, Orde Q.
Journal of publication	New Journal of Chemistry
Year of publication	2024
Journal volume	48
Journal issue	20
Pages of publication	8994 - 8999
a	10.8162 ± 0.0011 Å
b	17.0096 ± 0.0016 Å
c	17.4195 ± 0.0016 Å
α	106.572 ± 0.005°
β	100.636 ± 0.005°
γ	107.752 ± 0.005°
Cell volume	2793 ± 0.5 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 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	0.1488
Residual factor for significantly intense reflections	0.0681
Weighted residual factors for significantly intense reflections	0.1446
Weighted residual factors for all reflections included in the refinement	0.1855
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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