Crystallography Open Database

Information card for entry 1515265

Preview

Coordinates	1515265.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C79 H85 Cl8 N5 S16
Calculated formula	C79.5 H80 Cl8 N5 S16
Title of publication	Synthesis and recognition properties of higher order tetrathiafulvalene (TTF) calix[n]pyrroles (n = 4‒6)
Authors of publication	Park, Jung Su; Bejger, Christopher; Larsen, Karina R.; Nielsen, Kent A.; Jana, Atanu; Lynch, Vincent M.; Jeppesen, Jan O.; Kim, Dongho; Sessler, Jonathan L.
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	9
Pages of publication	2685
a	29.858 ± 0.006 Å
b	14.168 ± 0.003 Å
c	21.609 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	9141 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	58
Hermann-Mauguin space group symbol	P n n m
Hall space group symbol	-P 2 2n
Residual factor for all reflections	0.2526
Residual factor for significantly intense reflections	0.1431
Weighted residual factors for significantly intense reflections	0.3074
Weighted residual factors for all reflections included in the refinement	0.3361
Goodness-of-fit parameter for all reflections included in the refinement	1.673
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515265.cif
110919	2014-04-20	cif/ Adding structures of 1515263, 1515264, 1515265 via cif-deposit CGI script.	1515265.cif