Crystallography Open Database

Information card for entry 4087902

Preview

Coordinates	4087902.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H61 O2 P3 Pd
Calculated formula	C37 H61 O2 P3 Pd
SMILES	[Pd]([P](CC)(CC)CC)([P](CC)(CC)CC)([P@@](=O)(O[C@@H]1C[C@@H](CC[C@H]1C(C)C)C)Cc1ccccc1)C#Cc1ccccc1
Title of publication	Mechanistic Studies on the Palladium-Catalyzed Cross Dehydrogenative Coupling of P(O)‒H Compounds with Terminal Alkynes: Stereochemistry and Reactive Intermediates
Authors of publication	Yang, Jia; Chen, Tieqiao; Zhou, Yongbo; Yin, Shuang-Feng; Han, Li-Biao
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	20
Pages of publication	5095
a	9.2485 ± 0.0005 Å
b	10.546 ± 0.0005 Å
c	41.022 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	4001.1 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0699
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.0636
Weighted residual factors for all reflections included in the refinement	0.0689
Goodness-of-fit parameter for all reflections included in the refinement	0.981
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
237104 (current)	2019-11-24	cif/ Adding structures of 4087902 via cif-deposit CGI script.	4087902.cif