Crystallography Open Database

Information card for entry 4087008

Preview

Coordinates	4087008.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H47 B F3 P Pd
Calculated formula	C30 H47 B F3 P Pd
SMILES	[Pd]12([P](C(C)(C)C)(c3ccccc3[c]32c(cc(cc3C(C)C)C(C)C)C(C)C)C(C)(C)C)[F][B](F)(F)C1
Title of publication	Mechanism-Based Design and Optimization of a Catalytic Electrophilic Cyclopropanation without Diazomethane
Authors of publication	Tchawou, Augustin A. S. W.; Raducan, Mihai; Chen, Peter
Journal of publication	Organometallics
Year of publication	2017
Journal volume	36
Journal issue	1
Pages of publication	180
a	14.9955 ± 0.001 Å
b	10.3337 ± 0.0006 Å
c	18.7133 ± 0.0012 Å
α	90°
β	91.386 ± 0.003°
γ	90°
Cell volume	2898.9 ± 0.3 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0712
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.0714
Weighted residual factors for all reflections included in the refinement	0.08
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation probe	x-ray
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
191294 (current)	2017-02-04	cif/ Adding structures of 4087008 via cif-deposit CGI script.	4087008.cif