Crystallography Open Database

Information card for entry 7152103

Preview

Coordinates	7152103.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H31 N5 O8
Calculated formula	C27 H31 N5 O8
SMILES	O(C)c1cc2nc(C=NNC(=O)c3c(OCCOCCOc4c(C(=O)NN=C2)cccc4)cccc3)c1.OC.O
Title of publication	Dynamic combinatorial libraries for the recognition of heavy metal ions.
Authors of publication	Klein, Jörg M; Saggiomo, Vittorio; Reck, Lisa; Lüning, Ulrich; Sanders, Jeremy K. M.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2012
Journal volume	10
Journal issue	1
Pages of publication	60 - 66
a	8.0009 ± 0.0002 Å
b	25.2757 ± 0.0005 Å
c	12.9386 ± 0.0003 Å
α	90°
β	92.918 ± 0.001°
γ	90°
Cell volume	2613.16 ± 0.1 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.046
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0816
Weighted residual factors for all reflections included in the refinement	0.0866
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7152103.html