Crystallography Open Database

Information card for entry 1552874

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Structure parameters

Formula	C45 H41 Cl2 N2 P3
Calculated formula	C45 H41 Cl2 N2 P3
SMILES	P(=C(P(C(=P(c1ccccc1)(c1ccccc1)c1ccccc1)C#N)C(C)(C)C)C#N)(c1ccccc1)(c1ccccc1)c1ccccc1.ClCCl
Title of publication	Mono- and Diylide-substituted Phosphines (YPhos): Impact of the Ligand Properties on the Catalytic Activity in Gold(I)-Catalysed Hydroaminations
Authors of publication	Schwarz, Christopher; Handelmann, Jens; Baier, Daniel M.; Ouissa, Alina; Gessner, Viktoria H.
Journal of publication	Catalysis Science & Technology
Year of publication	2019
a	9.8538 ± 0.0003 Å
b	22.9455 ± 0.0007 Å
c	17.3019 ± 0.0006 Å
α	90°
β	93.031 ± 0.003°
γ	90°
Cell volume	3906.5 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0644
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.1004
Weighted residual factors for all reflections included in the refinement	0.113
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1552874.cif
227739	2019-11-14	cif/ Adding structures of 1552866, 1552867, 1552868, 1552869, 1552870, 1552871, 1552872, 1552873, 1552874, 1552875 via cif-deposit CGI script.	1552874.cif