Crystallography Open Database

Information card for entry 7115785

Preview

Coordinates	7115785.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H19 B F2 N2 Si
Calculated formula	C16 H19 B F2 N2 Si
SMILES	[Si](C#Cc1ccn2[B](F)(F)[n]3c(=Cc12)c(cc3C)C)(C)(C)C
Title of publication	Two-color emissive probes for click reactions
Authors of publication	Marcel Wirtz; Andreas Gruter; Philipp Rebmann; Tobias Dier; Dietrich A. Volmer; Volker Huch; Gregor Jung
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	12694
a	7.0599 ± 0.0004 Å
b	9.2121 ± 0.0007 Å
c	13.9179 ± 0.0007 Å
α	88.475 ± 0.003°
β	76.337 ± 0.004°
γ	72.777 ± 0.004°
Cell volume	839.2 ± 0.09 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0764
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.122
Weighted residual factors for all reflections included in the refinement	0.1377
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
180271 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/57.	7115785.cif
127308	2014-11-14	cif/ Adding structures of 7115782, 7115783, 7115784, 7115785 via cif-deposit CGI script.	7115785.cif