Crystallography Open Database

Information card for entry 1529471

Preview

Coordinates	1529471.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56.5 H50 B2 F15 Mg N3 O3
Calculated formula	C53 H46 B2 F15 Mg N3 O3
SMILES	[Mg]1234([H][B](c5c(c(c(c(c5F)F)F)F)F)(c5c(c(c(c(c5F)F)F)F)[F]1)c1c(c(c(c(c1F)F)F)F)[F]2)[N]1C(C)(C)COC=1[B](C1=[N]3C(C)(C)CO1)(C1=[N]4C(C)(C)CO1)c1ccccc1.Cc1ccccc1.Cc1ccccc1
Title of publication	Magnesium-catalyzed hydrosilylation of α,β-unsaturated esters
Authors of publication	Lampland, Nicole L.; Pindwal, Aradhana; Neal, Steven R.; Schlauderaff, Shealyn; Ellern, Arkady; Sadow, Aaron D.
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	12
Pages of publication	6901
a	11.7916 ± 0.0018 Å
b	13.46 ± 0.002 Å
c	18.239 ± 0.003 Å
α	86.434 ± 0.003°
β	88.133 ± 0.003°
γ	69.802 ± 0.002°
Cell volume	2711.3 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0777
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.161
Weighted residual factors for all reflections included in the refinement	0.2004
Goodness-of-fit parameter for all reflections included in the refinement	0.73
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176429 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	1529471.cif
170978	2015-12-09	cif/ Updating files of 1529471 Original log message: Adding full bibliography for 1529471.cif.	1529471.cif
153704	2015-08-27	cif/ Adding structures of 1529471 via cif-deposit CGI script.	1529471.cif