Crystallography Open Database

Information card for entry 1573168

Preview

Coordinates	1573168.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H27 O P
Calculated formula	C40 H27 O P
SMILES	P1(=O)(c2c(c3c(c4c5ccccc5ccc24)c2c(cc3)cccc2)c2c1cccc2)c1ccccc1.c1ccccc1
Title of publication	Synthesis of highly condensed phospholes by Lewis acid-assisted dehydrogenative Mallory reaction under visible light irradiation
Authors of publication	Kamiyoshi, Ikki; Kojima, Yuki; Xu, Shibo; Yasui, Kosuke; Nishii, Yuji; Hirano, Koji
Journal of publication	Chemical Science
Year of publication	2024
a	8.3632 ± 0.0003 Å
b	11.818 ± 0.0005 Å
c	28.4133 ± 0.0011 Å
α	90°
β	97.436 ± 0.003°
γ	90°
Cell volume	2784.65 ± 0.19 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
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	0.1394
Residual factor for significantly intense reflections	0.0782
Weighted residual factors for significantly intense reflections	0.2035
Weighted residual factors for all reflections included in the refinement	0.2607
Goodness-of-fit parameter for all reflections included in the refinement	1.168
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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