Crystallography Open Database

Information card for entry 4085704

Preview

Coordinates	4085704.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H70 B2 O3 P2
Calculated formula	C56 H70 B2 O3 P2
SMILES	[P](c1c(O[C@H]2[C@@H](CC[C@H](C2)C)C(C)C)cccc1Oc1c([P](c2ccccc2)(c2ccccc2)[BH3])c(O[C@H]2[C@@H](CC[C@H](C2)C)C(C)C)ccc1)(c1ccccc1)(c1ccccc1)[BH3]
Title of publication	Chiral Wide-Bite-Angle Diphosphine Ligands: Synthesis, Coordination Chemistry, and Application in Pd-Catalyzed Allylic Alkylation
Authors of publication	Czauderna, Christine F.; Jarvis, Amanda G.; Heutz, Frank J. L.; Cordes, David B.; Slawin, Alexandra M. Z.; van der Vlugt, Jarl Ivar; Kamer, Paul C. J.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	9
Pages of publication	1608
a	9.115 ± 0.003 Å
b	9.309 ± 0.004 Å
c	17.363 ± 0.008 Å
α	83.17 ± 0.05°
β	76.35 ± 0.04°
γ	70.69 ± 0.04°
Cell volume	1349.8 ± 1 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1418
Residual factor for significantly intense reflections	0.0816
Weighted residual factors for significantly intense reflections	0.1751
Weighted residual factors for all reflections included in the refinement	0.2154
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
140250 (current)	2015-07-05	cif/ Updating files of 4085704, 4085705, 4085706 Original log message: Adding full bibliography for 4085704--4085706.cif.	4085704.cif
136333	2015-05-13	cif/ Adding structures of 4085704, 4085705, 4085706 via cif-deposit CGI script.	4085704.cif