Crystallography Open Database

Information card for entry 4027750

Preview

Coordinates	4027750.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H48 Cl4 O4 Si4
Calculated formula	C34 H48 Cl4 O4 Si4
SMILES	c1cccc2c(c3c(c(c12)O[Si](C)(C)C)c1c(c2ccccc2c(c31)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C.C(Cl)Cl.C(Cl)Cl
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	10.6386 ± 0.0001 Å
b	10.7847 ± 0.0001 Å
c	10.8584 ± 0.0001 Å
α	119.31°
β	101.93°
γ	100.747 ± 0.001°
Cell volume	1000.64 ± 0.018 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0355
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.0761
Weighted residual factors for all reflections included in the refinement	0.0805
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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