Crystallography Open Database

Information card for entry 4117245

Preview

Coordinates	4117245.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H46 N2 O9 S2
Calculated formula	C58.99 H40 N2 O8.99 S2
Title of publication	Thermodynamics of Supramolecular Naphthalenediimide Nanotube Formation: The Influence of Solvents, Side Chains, and Guest Templates
Authors of publication	Nandhini Ponnuswamy; G. Dan Pantoş; Maarten M. J. Smulders; Jeremy K. M. Sanders
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	566 - 573
a	17.2326 ± 0.0004 Å
b	7.697 ± 0.0002 Å
c	20.4782 ± 0.0006 Å
α	90°
β	108.648 ± 0.001°
γ	90°
Cell volume	2573.62 ± 0.12 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1344
Residual factor for significantly intense reflections	0.0894
Weighted residual factors for significantly intense reflections	0.2312
Weighted residual factors for all reflections included in the refinement	0.2657
Goodness-of-fit parameter for all reflections included in the refinement	1.095
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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