Crystallography Open Database

Information card for entry 1515264

Preview

Coordinates	1515264.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C110 H127 Cl3 N6 S20
Calculated formula	C109 H132 Cl N6 S20
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	28.3045 ± 0.0009 Å
b	24.6469 ± 0.0008 Å
c	17.5652 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	12253.8 ± 0.7 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.152
Residual factor for significantly intense reflections	0.0874
Weighted residual factors for significantly intense reflections	0.2161
Weighted residual factors for all reflections included in the refinement	0.2662
Goodness-of-fit parameter for all reflections included in the refinement	1.651
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
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.	1515264.cif
110919	2014-04-20	cif/ Adding structures of 1515263, 1515264, 1515265 via cif-deposit CGI script.	1515264.cif