Crystallography Open Database

Information card for entry 4106698

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Coordinates	4106698.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C82 H80 Cl2 N4
Calculated formula	C82 H80 Cl2 N4
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	9.2308 ± 0.0004 Å
b	13.2487 ± 0.0006 Å
c	15.2331 ± 0.0007 Å
α	68.242 ± 0.002°
β	74.84 ± 0.002°
γ	75.25 ± 0.002°
Cell volume	1643.98 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0525
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.134
Weighted residual factors for all reflections included in the refinement	0.1383
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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