Crystallography Open Database

Information card for entry 1502106

Preview

Coordinates	1502106.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C93 H81 O6
Calculated formula	C93 H80.5 O6
Title of publication	1,8-Pyrenylene-ethynylene macrocycles.
Authors of publication	Venkataramana, Gandikota; Dongare, Prateek; Dawe, Louise N.; Thompson, David W.; Zhao, Yuming; Bodwell, Graham J.
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	9
Pages of publication	2240 - 2243
a	23.457 ± 0.003 Å
b	23.757 ± 0.005 Å
c	26.589 ± 0.005 Å
α	89.981 ± 0.016°
β	70.807 ± 0.01°
γ	81.113 ± 0.015°
Cell volume	13805 ± 4 Å³
Cell temperature	128 ± 2 K
Ambient diffraction temperature	128 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.226
Residual factor for significantly intense reflections	0.1321
Weighted residual factors for significantly intense reflections	0.3022
Weighted residual factors for all reflections included in the refinement	0.3531
Goodness-of-fit parameter for all reflections included in the refinement	1.38
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.	1502106.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502106.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502106.cif
35428	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502106 via cif-deposit CGI script.	1502106.cif