Crystallography Open Database

Information card for entry 1514964

Preview

Coordinates	1514964.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H12 B F2 N3
Calculated formula	C13 H12 B F2 N3
SMILES	F[B]1(F)N(N=C(c2[n]1cccc2)C)c1ccccc1
Title of publication	Aggregation-induced emission in BF2‒hydrazone (BODIHY) complexes
Authors of publication	Yang, Yin; Su, Xin; Carroll, Calden N.; Aprahamian, Ivan
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	2
Pages of publication	610
a	7.4169 ± 0.0001 Å
b	8.3781 ± 0.0001 Å
c	11.0339 ± 0.0002 Å
α	70.296 ± 0.001°
β	73.131 ± 0.001°
γ	71.441 ± 0.001°
Cell volume	598.943 ± 0.016 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.038
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0968
Weighted residual factors for all reflections included in the refinement	0.0981
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1514964.cif
110830	2014-04-20	cif/ Adding structures of 1514964, 1514965, 1514966, 1514967, 1514968 via cif-deposit CGI script.	1514964.cif