Crystallography Open Database

Information card for entry 4106696

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Structure parameters

Formula	C100 H116 N4
Calculated formula	C100 H116 N4
SMILES	n1(c2ccc3cc2c2cc(ccc12)C#Cc1ccc2n(c4c(c2c1)cc(cc4)C#Cc1ccc2n(c4c(c2c1)cc(cc4)C#Cc1ccc2n(c4c(c2c1)cc(cc4)C#C3)CCCCCCCCCCC)CCCCCCCCCCC)CCCCCCCCCCC)CCCCCCCCCCC
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	19.277 ± 0.003 Å
b	48.012 ± 0.007 Å
c	10.382 ± 0.002 Å
α	90°
β	122.58°
γ	90°
Cell volume	8097 ± 2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0474
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1126
Weighted residual factors for all reflections included in the refinement	0.1152
Goodness-of-fit parameter for all reflections included in the refinement	1.109
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4106696.cif
178812	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.	4106696.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106696.cif
53501	2012-04-20	cif/ Adding structures of 4106696 via cif-deposit CGI script.	4106696.cif