Crystallography Open Database

Information card for entry 4030578

Preview

Coordinates	4030578.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H21 B F15 N Si2
Calculated formula	C33 H21 B F15 N Si2
SMILES	[Si](c1c(c(B(C)c2c(F)c(F)c(F)c(F)c2F)c([Si](C)(C)c2c(F)c(F)c(F)c(F)c2F)c2ncccc12)c1c(F)c(F)c(F)c(F)c1F)(C)(C)C
Title of publication	Benzannulation of heterocyclic frameworks by 1,1-carboboration pathways.
Authors of publication	Liedtke, René; Tenberge, Fabian; Daniliuc, Constantin G.; Kehr, Gerald; Erker, Gerhard
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	4
Pages of publication	2240 - 2248
a	14.2884 ± 0.0002 Å
b	10.0454 ± 0.0002 Å
c	23.209 ± 0.0005 Å
α	90°
β	94.795 ± 0.001°
γ	90°
Cell volume	3319.59 ± 0.11 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 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	0.1116
Residual factor for significantly intense reflections	0.0723
Weighted residual factors for significantly intense reflections	0.1341
Weighted residual factors for all reflections included in the refinement	0.155
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
178484 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/05.	4030578.cif
132916	2015-03-04	cif/ Updating files of 4030573, 4030574, 4030575, 4030576, 4030577, 4030578 Original log message: Adding full bibliography for 4030573--4030578.cif.	4030578.cif
130741	2015-02-04	cif/ Adding structures of 4030573, 4030574, 4030575, 4030576, 4030577, 4030578 via cif-deposit CGI script.	4030578.cif