Crystallography Open Database

Information card for entry 4084343

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Coordinates	4084343.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H31 N2 O2 P
Calculated formula	C29 H31 N2 O2 P
SMILES	C1(c2c(cccc2)P(c2ccccc2)c2ccccc2)=[N+](C(=O)C(=C([O-])N1C(C)C)C)C(C)C
Title of publication	Tailoring Buchwald-Type Phosphines with Pyrimidinium Betaines as Versatile Aryl Group Surrogates
Authors of publication	Noël-Duchesneau, Ludovik; Lugan, Noël; Lavigne, Guy; Labande, Agnès; César, Vincent
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	19
Pages of publication	5085
a	19.7435 ± 0.0005 Å
b	13.1941 ± 0.0003 Å
c	9.6988 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2526.52 ± 0.12 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.026
Residual factor for significantly intense reflections	0.0253
Weighted residual factors for significantly intense reflections	0.068
Weighted residual factors for all reflections included in the refinement	0.0688
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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