Crystallography Open Database

Information card for entry 4107829

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Structure parameters

Common name	8a_in_paper
Formula	C30 H30
Calculated formula	C30 H30
SMILES	c12c(cc(c(C=Cc3c(cc(c(C=Cc4c(cc(c(C=C1)c4)C)C)c3)C)C)c2)C)C
Title of publication	Synthesis of [6.8]3Cyclacene: Conjugated Belt and Model for an Unusual Type of Carbon Nanotube
Authors of publication	Birgit Esser; Frank Rominger; Rolf Gleiter
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	6716 - 6717
a	13.5928 ± 0.0004 Å
b	12.7499 ± 0.0004 Å
c	14.2697 ± 0.0004 Å
α	90°
β	112.297 ± 0.001°
γ	90°
Cell volume	2288.13 ± 0.12 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	2
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	0.0596
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.0938
Weighted residual factors for all reflections included in the refinement	0.1059
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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