Crystallography Open Database

Information card for entry 4088991

Preview

Coordinates	4088991.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H50 B20 P2 Pd
Calculated formula	C16 H50 B20 P2 Pd
SMILES	[Pd]([P]([C]1234[CH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]456[BH]678[BH]791[BH]1%102[BH]%1134[BH]5671)(C(C)C)C(C)C)[P]([C]1234[CH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]456[BH]678[BH]791[BH]1%102[BH]%1134[BH]5671)(C(C)C)C(C)C
Title of publication	Changing the Charge: Electrostatic Effects in Pd-Catalyzed Cross-Coupling
Authors of publication	Chan, Allen L.; Estrada, Jess; Kefalidis, Christos E.; Lavallo, Vincent
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	19
Pages of publication	3257
a	13.7415 ± 0.001 Å
b	22.9967 ± 0.0017 Å
c	41.383 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	13077.4 ± 1.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1116
Residual factor for significantly intense reflections	0.0718
Weighted residual factors for significantly intense reflections	0.1329
Weighted residual factors for all reflections included in the refinement	0.1449
Goodness-of-fit parameter for all reflections included in the refinement	1.156
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
237916 (current)	2019-11-24	cif/ Adding structures of 4088990, 4088991, 4088992, 4088993 via cif-deposit CGI script.	4088991.cif