Crystallography Open Database

Information card for entry 4102292

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Coordinates	4102292.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H24 N4 O6
Calculated formula	C28 H24 N4 O6
Title of publication	Thermal Reaction of a Columnar Assembled Diacetylene Macrocycle
Authors of publication	Yuewen Xu; Mark D. Smith; Michael F. Geer; Perry J. Pellechia; Julius C. Brown; Arief C. Wibowo; Linda S. Shimizu
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	5334 - 5335
a	4.986 ± 0.0002 Å
b	14.6944 ± 0.0007 Å
c	16.868 ± 0.0008 Å
α	90°
β	96.905 ± 0.001°
γ	90°
Cell volume	1226.89 ± 0.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0488
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.1047
Weighted residual factors for all reflections included in the refinement	0.1102
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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