Crystallography Open Database

Information card for entry 1553631

Preview

Coordinates	1553631.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H30 Cl2
Calculated formula	C51 H30 Cl2
SMILES	c12ccccc1c1c3ccccc3c3cc4c(cc23)c2c(c3cc5c6c(c1c1c(c5cc3c3c4cccc3)cccc1)cccc6)cccc2.C(Cl)Cl
Title of publication	From tetrabenzoheptafulvalene to sp2 carbon nano-rings
Authors of publication	Cheung, Kwan Yin; Yang, Shuaijun; Miao, Qian
Journal of publication	Organic Chemistry Frontiers
Year of publication	2017
Journal volume	4
Journal issue	5
Pages of publication	699
a	12.2233 ± 0.0002 Å
b	20.4397 ± 0.0003 Å
c	15.612 ± 0.0002 Å
α	90°
β	111.759 ± 0.0009°
γ	90°
Cell volume	3622.59 ± 0.09 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0755
Residual factor for significantly intense reflections	0.0569
Weighted residual factors for significantly intense reflections	0.1481
Weighted residual factors for all reflections included in the refinement	0.165
Goodness-of-fit parameter for all reflections included in the refinement	1.007
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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