Crystallography Open Database

Information card for entry 1576208

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Coordinates	1576208.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H95 F N2 O4 P2
Calculated formula	C78 H95 F N2 O4 P2
Title of publication	Photochemical Activation of Pincer-Ligated Phosphoranides: Mechanistic Insight for Reduction of Aryl Halides
Authors of publication	Escoudé, Emile; Pedrón, Manuel; Bourqui, Lilian; Gontard, Geoffrey; Vitale, Maxime R.; Ciofini, Ilaria; Lakhdar, Sami; Grimaud, Laurence
Journal of publication	Chemical Science
Year of publication	2025
a	14.5273 ± 0.0002 Å
b	16.7003 ± 0.0002 Å
c	17.1757 ± 0.0002 Å
α	118.647 ± 0.001°
β	101.045 ± 0.001°
γ	96.322 ± 0.001°
Cell volume	3489.12 ± 0.09 Å³
Cell temperature	200 ± 1 K
Ambient diffraction temperature	200 ± 1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0496
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.1101
Weighted residual factors for all reflections included in the refinement	0.1164
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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