Crystallography Open Database

Information card for entry 7044346

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Structure parameters

Formula	C26 H30 F3 N2 O5 P S
Calculated formula	C26 H30 F3 N2 O5 P S
SMILES	P(c1n2[C@H](COc2c2[n+]1[C@@H](C(C)C)CO2)C(C)C)(c1ccccc1)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Synthesis and Oxidation of Phosphine Cations†
Authors of publication	Mehta, Meera; Johnstone, Tim; Lam, Jolie; Bidraha, Bid; Hermannsdorfer, Andre; Driess, Matthias; Stephan, Douglas W.
Journal of publication	Dalton Trans.
Year of publication	2017
a	10.4215 ± 0.0011 Å
b	10.431 ± 0.0013 Å
c	24.812 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2697.2 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0369
Residual factor for significantly intense reflections	0.0297
Weighted residual factors for significantly intense reflections	0.0659
Weighted residual factors for all reflections included in the refinement	0.069
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301850 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure.	7044346.cif
201395	2017-09-28	cif/ Adding structures of 7044346, 7044347, 7044348, 7044349 via cif-deposit CGI script.	7044346.cif