Crystallography Open Database

Information card for entry 4026854

Preview

Coordinates	4026854.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H24 O12
Calculated formula	C36 H24 O12
SMILES	C1#Cc2c(C#Cc3c(C#Cc4c1cc(c(c4)C(=O)OC)C(=O)OC)cc(c(c3)C(=O)OC)C(=O)OC)cc(c(c2)C(=O)OC)C(=O)OC
Title of publication	Synthesis of Hexadehydrotribenzo[a,e,i][12]annulenes by Acetylene Insertion into an Open-Chain Precursor
Authors of publication	Miroslav Dudič; Ivana Císařová; Josef Michl
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	68 - 74
a	26.5365 ± 0.0006 Å
b	32.739 ± 0.0008 Å
c	17.4054 ± 0.0004 Å
α	90°
β	98.344 ± 0.001°
γ	90°
Cell volume	14961.4 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.1079
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.147
Weighted residual factors for all reflections included in the refinement	0.1672
Goodness-of-fit parameter for all reflections included in the refinement	0.885
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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