Crystallography Open Database

Information card for entry 4106695

Preview

Coordinates	4106695.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C98 H112 Cl4 N4
Calculated formula	C96 H108 N4
SMILES	c12ccc3cc1c1cc(ccc1n2CCCCCCCCCC)C#Cc1ccc2n(c4c(c2c1)cc(cc4)C#Cc1ccc2c(c1)c1cc(ccc1n2CCCCCCCCCC)C#Cc1ccc2n(c4c(c2c1)cc(cc4)C#C3)CCCCCCCCCC)CCCCCCCCCC
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	42.96 ± 0.017 Å
b	9.082 ± 0.004 Å
c	24.092 ± 0.01 Å
α	90°
β	105.579 ± 0.011°
γ	90°
Cell volume	9054 ± 7 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1261
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.1349
Weighted residual factors for all reflections included in the refinement	0.1564
Goodness-of-fit parameter for all reflections included in the refinement	0.903
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.	4106695.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106695.cif
53500	2012-04-20	cif/ Adding structures of 4106695 via cif-deposit CGI script.	4106695.cif