Crystallography Open Database

Information card for entry 4118445

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Structure parameters

Chemical name	[4]cyclo-3,9-chrysenylene
Formula	C120 H136
Calculated formula	C120 H136
SMILES	c12cc(c3ccc4c5cc6c(c(cc7c6cc(c6c7cc(c7ccc8c(c9c(c%10c(ccc(c%11cc%12c(c(cc%13c%14c(ccc(c%15ccc(c1c%15)c(cc2c3c4)CCCCCC)c%14)c(cc%12%13)CCCCCC)CCCCCC)cc%11)c%10)c(c9)CCCCCC)cc8CCCCCC)c7)cc6)CCCCCC)CCCCCC)cc5)CCCCCC
Title of publication	Bottom-up Synthesis and Thread-in-Bead Structures of Finite (n,0)-Zigzag Single-Wall Carbon Nanotubes
Authors of publication	Shunpei Hitosugi; Takashi Yamasaki; Hiroyuki Isobe
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	12442 - 12445
a	33.762 ± 0.004 Å
b	29.058 ± 0.004 Å
c	23.261 ± 0.003 Å
α	90°
β	112.789 ± 0.002°
γ	90°
Cell volume	21039 ± 5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	2
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	0.157
Residual factor for significantly intense reflections	0.1285
Weighted residual factors for significantly intense reflections	0.3642
Weighted residual factors for all reflections included in the refinement	0.3853
Goodness-of-fit parameter for all reflections included in the refinement	1.504
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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