Crystallography Open Database

Information card for entry 4069397

Preview

Coordinates	4069397.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14.5 H18 B F N O2.5 Si
Calculated formula	C14.5 H18 B F N O2.5 Si
Title of publication	4-((2-Halogeno-5-pyridyl)dimethylsilyl)phenylboronic Acids: New Potential Building Blocks for the Synthesis of Silicon-Containing Drugs
Authors of publication	Troegel, Dennis; Möller, Frank; Burschka, Christian; Tacke, Reinhold
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	11
Pages of publication	3218
a	6.6964 ± 0.001 Å
b	22.19 ± 0.003 Å
c	11.1528 ± 0.0017 Å
α	90°
β	97.817 ± 0.018°
γ	90°
Cell volume	1641.8 ± 0.4 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0564
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.1206
Weighted residual factors for all reflections included in the refinement	0.1274
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4069397.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069397.cif
40279	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069397, 4069398, 4069399, 4069400, 4069401 via cif-deposit CGI script.	4069397.cif