Crystallography Open Database

Information card for entry 4029646

Preview

Coordinates	4029646.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H14 O4
Calculated formula	C20 H14 O4
SMILES	C1(=O)OCc2c(cccc2)C#Cc2c(COC(=O)C=C1)cccc2
Title of publication	Bridged tolanes: a twisted tale.
Authors of publication	Menning, Sebastian; Krämer, Maximilian; Duckworth, Andrew; Rominger, Frank; Beeby, Andrew; Dreuw, Andreas; Bunz, Uwe H. F.
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	14
Pages of publication	6571 - 6578
a	31.285 ± 0.005 Å
b	12.3872 ± 0.0019 Å
c	9.6298 ± 0.0017 Å
α	90°
β	104.768 ± 0.005°
γ	90°
Cell volume	3608.6 ± 1 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
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	0.0862
Residual factor for significantly intense reflections	0.0541
Weighted residual factors for significantly intense reflections	0.128
Weighted residual factors for all reflections included in the refinement	0.1423
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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