Crystallography Open Database

Information card for entry 4313480

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Coordinates	4313480.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H48 N14
Calculated formula	C30 H48 N14
SMILES	c12CNCCN3CCNCc4ccc(CNCCN(CCNCc(cc2)nn1)CCNCc1ccc(CNCC3)nn1)nn4
Title of publication	Redox-Adaptable Copper Hosts. Pyridazine-Linked Cryptands Accommodate Copper in a Range of Redox States
Authors of publication	Sally Brooker; Janna D. Ewing; Tanya K. Ronson; Charles J. Harding; Jane Nelson; David J. Speed
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	2764 - 2773
a	28.801 ± 0.014 Å
b	8.656 ± 0.004 Å
c	14.854 ± 0.006 Å
α	90°
β	119.083 ± 0.01°
γ	90°
Cell volume	3236 ± 3 Å³
Cell temperature	163 ± 2 K
Ambient diffraction temperature	163 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0753
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.0917
Weighted residual factors for all reflections included in the refinement	0.1
Goodness-of-fit parameter for all reflections included in the refinement	0.911
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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