Crystallography Open Database

Information card for entry 4034647

Preview

Coordinates	4034647.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C177 H123 F9 O33 S3
Calculated formula	C177 H123 F9 O33 S3
Title of publication	A Protonated Quinone Methide Stabilized by a Combination of Partial Aromatization and π-Interaction: Spectroscopic and Crystallographic Analysis.
Authors of publication	Kazim, Muhammad; Siegler, Maxime A.; Lectka, Thomas
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	12
Pages of publication	8284 - 8288
a	9.2466 ± 0.0002 Å
b	18.4489 ± 0.0005 Å
c	20.5607 ± 0.0005 Å
α	104.176 ± 0.002°
β	99.4171 ± 0.0019°
γ	94.7816 ± 0.0019°
Cell volume	3326.75 ± 0.15 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 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	0.0528
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.1183
Weighted residual factors for all reflections included in the refinement	0.1288
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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