Crystallography Open Database

Information card for entry 7132356

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Coordinates	7132356.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H86 Al2 N4 S
Calculated formula	C62 H86 Al2 N4 S
SMILES	[Al]12([N](=C(C=C(N1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)S[Al]1([N](=C(C=C(N1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)C=CC=C2
Title of publication	Ring-Expansion and Desulfurisation of Thiophenes with an Aluminium(I) Reagent
Authors of publication	McMullen, Jacob; White, Andrew J. P.; Crimmin, Mark Richard
Journal of publication	Chemical Communications
Year of publication	2023
a	23.1152 ± 0.0005 Å
b	13.6692 ± 0.0003 Å
c	18.0823 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	5713.4 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0818
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.0963
Weighted residual factors for all reflections included in the refinement	0.1155
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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