Crystallography Open Database

Information card for entry 4025304

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Coordinates	4025304.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C H I
Calculated formula	C2.72527 H2.50549 I0.043956
Title of publication	Superaromatic Terpyridines: Hexa-peri-hexabenzocoronenes with Tridentate Functionality
Authors of publication	Frances A. Murphy; Sylvia M. Draper
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	1862 - 1870
a	30.2468 ± 0.0019 Å
b	18.3785 ± 0.0011 Å
c	17.2888 ± 0.0011 Å
α	90°
β	96.041 ± 0.001°
γ	90°
Cell volume	9557.3 ± 1 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	3
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	0.1027
Residual factor for significantly intense reflections	0.0749
Weighted residual factors for significantly intense reflections	0.198
Weighted residual factors for all reflections included in the refinement	0.2202
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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