Crystallography Open Database

Information card for entry 4302773

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Structure parameters

Formula	C80 H74 Cl4 Cu2 F12 N8 P2
Calculated formula	C80 H74 Cl4 Cu2 F12 N8 P2
SMILES	c1(ccc2c3[n]1[Cu]1([n]4ccccc4C=[N]1c1ccc([N]4=Cc5[n](cccc5)[Cu]54[n]4c(ccc6ccc7ccc([n]5c7c46)c4c(cc(cc4C)C)C)c4c(cc(cc4C)C)C)cc1)[n]1c3c(cc2)ccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl.[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl
Title of publication	Combining Dynamic Heteroleptic Complex Formation with Constitutional Dynamic Synthesis: A Facile Way to M3LL' Cage Assemblies
Authors of publication	Jian Fan; Jan W. Bats; Michael Schmittel
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	6338 - 6340
a	10.3929 ± 0.0009 Å
b	27.05 ± 0.003 Å
c	13.6162 ± 0.0013 Å
α	90°
β	97.99 ± 0.007°
γ	90°
Cell volume	3790.7 ± 0.6 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0785
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.0987
Weighted residual factors for all reflections included in the refinement	0.1125
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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