Crystallography Open Database

Information card for entry 1505516

Preview

Coordinates	1505516.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H40
Calculated formula	C46 H40
SMILES	C123C(c4c(c5c1cc(C(C)(C)C)cc5)ccc(C(C)(C)C)c4)(c1c(c4c2cccc4)cccc1)c1c(c2c3cccc2)cccc1
Title of publication	Hexabenzo[4.4.4]propellane: a helical molecular platform for the construction of electroactive materials.
Authors of publication	Debroy, Paromita; Lindeman, Sergey V.; Rathore, Rajendra
Journal of publication	Organic letters
Year of publication	2007
Journal volume	9
Journal issue	21
Pages of publication	4091 - 4094
a	43.6564 ± 0.0009 Å
b	8.5048 ± 0.0002 Å
c	20.2741 ± 0.0004 Å
α	90°
β	116.617 ± 0.001°
γ	90°
Cell volume	6729.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0394
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for significantly intense reflections	0.0876
Weighted residual factors for all reflections included in the refinement	0.0911
Goodness-of-fit parameter for all reflections included in the refinement	0.99
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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