Crystallography Open Database

Information card for entry 4027749

Preview

Coordinates	4027749.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H30 Br6
Calculated formula	C54 H30 Br6
SMILES	BrC(Br)Br.c1ccccc1C#Cc1c2ccccc2c(c2c1c1c(c3ccccc3c(c21)C#Cc1ccccc1)C#Cc1ccccc1)C#Cc1ccccc1.BrC(Br)Br
Title of publication	Synthesis of 1,8,9,16-Tetrakis(trimethylsilyl)tetra-cata-tetrabenzoquadrannulene
Authors of publication	Bharat Kumar; Benjamin T. King
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	10617 - 10622
a	6.1425 ± 0.0004 Å
b	16.351 ± 0.0009 Å
c	22.2636 ± 0.0013 Å
α	90°
β	97.319 ± 0.001°
γ	90°
Cell volume	2217.8 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
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	0.0674
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0613
Weighted residual factors for all reflections included in the refinement	0.0662
Goodness-of-fit parameter for all reflections included in the refinement	0.859
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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