Crystallography Open Database

Information card for entry 4135216

Preview

Coordinates	4135216.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C97 H96 F12 N2 O5 P2
Calculated formula	C97 H96 F12 N2 O5 P2
SMILES	c12ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1cc3Cc4c(c(Cc5cc2cc(c5OCCCC)Cc2c(c(Cc(c3OCCCC)c1)ccc2)OCCCC)ccc4)OCCCC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O=C(C)C.[n+]12cccc3ccc4ccc[n+](c4c13)CC2
Title of publication	Feeding a Molecular Squid: A Pliable Nanocarbon Receptor for Electron-Poor Aromatics.
Authors of publication	Frydrych, Rafał; Lis, Tadeusz; Bury, Wojciech; Cybińska, Joanna; Stępień, Marcin
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	21.8 ± 0.009 Å
b	18.632 ± 0.008 Å
c	20.532 ± 0.008 Å
α	90°
β	102.05 ± 0.05°
γ	90°
Cell volume	8156 ± 6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.3169
Residual factor for significantly intense reflections	0.1082
Weighted residual factors for significantly intense reflections	0.1297
Weighted residual factors for all reflections included in the refinement	0.168
Goodness-of-fit parameter for all reflections included in the refinement	0.875
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
255759 (current)	2020-09-01	cif/ Adding structures of 4135216 via cif-deposit CGI script.	4135216.cif