Crystallography Open Database

Information card for entry 1552024

1552023 << 1552024 >> 1552025

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Coordinates	1552024.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H20 F3 N5 O4 S
Calculated formula	C24 H20 F3 N5 O4 S
SMILES	S(=O)(=O)([O-])C(F)(F)F.O(c1c(C#Cc2ccncc2)cccc1C#Cc1ccncc1)CCNC(=[NH2+])N
Title of publication	Self-assembled nanospheres with multiple endohedral binding sites pre-organize catalysts and substrates for highly efficient reactions
Authors of publication	Qi-Qiang Wang; Sergio Gonell; Stefan H. A. M. Leenders; Maximilian Durr; Ivana Ivanovic-Burmazovic; Joost N. H. Reek
Journal of publication	Nature Chemistry
Year of publication	2016
Journal volume	8
Pages of publication	225 - 230
a	11.8433 ± 0.0014 Å
b	16.994 ± 0.002 Å
c	12.4738 ± 0.0014 Å
α	90°
β	102.967 ± 0.003°
γ	90°
Cell volume	2446.5 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0584
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.1038
Weighted residual factors for all reflections included in the refinement	0.1176
Goodness-of-fit parameter for all reflections included in the refinement	0.912
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
216833 (current)	2019-07-08	cif/ Adding structures of 1552024 via cif-deposit CGI script.	1552024.cif