Crystallography Open Database

Information card for entry 7108317

Preview

Coordinates	7108317.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C140 H152 F48 N8 O20 P8 S8
Calculated formula	C140 H152 F48 N8 O20 P8 S8
Title of publication	The effects of conformation on the noncovalent bonding interactions in a bistable donor-acceptor [3]catenane
Authors of publication	Cheng Wang; Dennis Cao; Albert Fahrenbach; Sergio Grunder; Sanjeev Dey; Amy Sarjeant; J.Stoddart
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	9245
a	13.9148 ± 0.0006 Å
b	16.0786 ± 0.0008 Å
c	21.8368 ± 0.0011 Å
α	93.109 ± 0.004°
β	104.124 ± 0.003°
γ	90.629 ± 0.003°
Cell volume	4729.4 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.99 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2774
Residual factor for significantly intense reflections	0.128
Weighted residual factors for significantly intense reflections	0.3112
Weighted residual factors for all reflections included in the refinement	0.354
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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