Crystallography Open Database

Information card for entry 4321629

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Coordinates	4321629.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H47 Cl4 Cu N8 O25.5
Calculated formula	C22 H47 Cl4 Cu N8 O25.5
Title of publication	Carboxymethylation of Cage Amines: Control of Alkylation by Metal Ion Coordination
Authors of publication	Paul S. Donnelly; Jack M. Harrowfield; Brian W. Skelton; Allan H. White
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	5817 - 5830
a	20.135 ± 0.001 Å
b	19.269 ± 0.001 Å
c	19.774 ± 0.001 Å
α	90°
β	97.742 ± 0.001°
γ	90°
Cell volume	7602 ± 0.7 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.096
Residual factor for significantly intense reflections	0.055
Weighted residual factors for all reflections	0.082
Weighted residual factors for all reflections included in the refinement	0.057
Goodness-of-fit parameter for all reflections	4.462
Goodness-of-fit parameter for all reflections included in the refinement	3.954
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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