Crystallography Open Database

Information card for entry 1551546

Preview

Coordinates	1551546.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H54 N2 O3
Calculated formula	C43 H54 N2 O3
SMILES	CCCCCCc1cc2CN3c4c(cc(c5c(C(=O)Oc6ccc(cc6)CCCCCCC)cccc5C)cc4)CN(C3)c2cc1.CO
Title of publication	How much do van der Waals dispersion forces contribute to molecular recognition in solution?
Authors of publication	Lixu Yang; Catherine Adam; Gary S. Nichol; Scott L. Cockroft
Journal of publication	Nature Chemistry
Year of publication	2013
Journal volume	5
Pages of publication	1006 - 1010
a	9.414 ± 0.0002 Å
b	9.4615 ± 0.0002 Å
c	23.4843 ± 0.0005 Å
α	87.8308 ± 0.0017°
β	79.2432 ± 0.0018°
γ	63.911 ± 0.002°
Cell volume	1843.3 ± 0.08 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0675
Residual factor for significantly intense reflections	0.0656
Weighted residual factors for significantly intense reflections	0.1689
Weighted residual factors for all reflections included in the refinement	0.1706
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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