Crystallography Open Database

Information card for entry 1515118

Preview

Coordinates	1515118.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H10 B N
Calculated formula	C12 H10 B N
SMILES	N1B(C=CC=C1)C#Cc1ccccc1
Title of publication	BN-substituted diphenylacetylene: a basic model for conjugated π-systems containing the BN bond pair
Authors of publication	Marwitz, Adam J. V.; Lamm, Ashley N.; Zakharov, Lev N.; Vasiliu, Monica; Dixon, David A.; Liu, Shih-Yuan
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	3
Pages of publication	825
a	23.388 ± 0.011 Å
b	31.934 ± 0.015 Å
c	5.423 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4050 ± 4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0946
Residual factor for significantly intense reflections	0.0571
Weighted residual factors for significantly intense reflections	0.1043
Weighted residual factors for all reflections included in the refinement	0.1198
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515118.cif
110868	2014-04-20	cif/ Adding structures of 1515117, 1515118 via cif-deposit CGI script.	1515118.cif