Crystallography Open Database

Information card for entry 4106438

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Coordinates	4106438.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C127 H63 Cl N3 Ni3 O7 S3
Calculated formula	C127 H63 Cl N3 Ni3 O7 S3
Title of publication	Metallohosts with a Heart of Carbon
Authors of publication	Edwin C. Constable; Guoqi Zhang; Daniel Häussinger; Catherine E. Housecroft; Jennifer A. Zampese
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	10776 - 10779
a	46.302 ± 0.006 Å
b	13.8507 ± 0.001 Å
c	27.326 ± 0.003 Å
α	90°
β	98.033 ± 0.009°
γ	90°
Cell volume	17353 ± 3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
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	0.0844
Residual factor for significantly intense reflections	0.0648
Weighted residual factors for significantly intense reflections	0.1546
Weighted residual factors for all reflections included in the refinement	0.1671
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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