Crystallography Open Database

Information card for entry 7128679

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Coordinates	7128679.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H23 O P
Calculated formula	C28 H23 O P
SMILES	P(C#CC(OC)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Allenic phosphonium borate zwitterions via a phosphonium allenylidene intermediate.
Authors of publication	Torres, Lucas C.; Dobrovetsky, Roman; Caputo, Christopher B.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	67
Pages of publication	8272 - 8275
a	6.157 ± 0.0009 Å
b	10.7695 ± 0.0015 Å
c	17.131 ± 0.002 Å
α	79.693 ± 0.005°
β	81.084 ± 0.005°
γ	88.594 ± 0.005°
Cell volume	1104.1 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0782
Residual factor for significantly intense reflections	0.071
Weighted residual factors for significantly intense reflections	0.176
Weighted residual factors for all reflections included in the refinement	0.1814
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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