Crystallography Open Database

Information card for entry 4106697

Preview

Coordinates	4106697.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C82 H80 Cl4 N4
Calculated formula	C82 H80 Cl4 N4
SMILES	c12ccc3cc1c1cc(ccc1n2CCCCCC)C#Cc1ccc2n(c4c(c2c1)cc(cc4)C#Cc1ccc2c(c1)c1cc(ccc1n2CCCCCC)C#Cc1ccc2n(c4c(c2c1)cc(cc4)C#C3)CCCCCC)CCCCCC.C(Cl)Cl.C(Cl)Cl
Title of publication	Engineering Solid-State Morphologies in Carbazole-Ethynylene Macrocycles
Authors of publication	Aaron D. Finke; Dustin E. Gross; Amy Han; Jeffrey S. Moore
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	14063 - 14070
a	9.0398 ± 0.0009 Å
b	14.0715 ± 0.0013 Å
c	14.9754 ± 0.0014 Å
α	68.419 ± 0.003°
β	77.031 ± 0.003°
γ	73.791 ± 0.004°
Cell volume	1685.1 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0709
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.1431
Weighted residual factors for all reflections included in the refinement	0.1552
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
178812 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/66.	4106697.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106697.cif
53502	2012-04-20	cif/ Adding structures of 4106697 via cif-deposit CGI script.	4106697.cif