Crystallography Open Database

Information card for entry 7218081

Preview

Coordinates	7218081.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H18 B F N2 O
Calculated formula	C26 H18 B F N2 O
SMILES	[n]12[B](Oc3cccc(ccc1)c23)(c1c(nccc1)F)c1c(cccc1)c1ccccc1
Title of publication	Charge transfer properties of two polymorphs of luminescent (2-fluoro-3-pyridyl)(2,2'-biphenyl)borinic 8-oxyquinolinate.
Authors of publication	Wesela-Bauman, Grzegorz; Luliński, Sergiusz; Serwatowski, Janusz; Woźniak, Krzysztof
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2014
Journal volume	16
Journal issue	41
Pages of publication	22762 - 22774
a	12.3765 ± 0.0007 Å
b	14.9478 ± 0.0009 Å
c	21.9246 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	4056.1 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0476
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for all reflections	0.1047
Weighted residual factors for significantly intense reflections	0.1031
Weighted residual factors for all reflections included in the refinement	0.1047
Goodness-of-fit parameter for all reflections included in the refinement	0.9997
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7218081.cif
124932	2014-10-06	cif/ Updating files of 7218080, 7218081 Original log message: Adding full bibliography for 7218080--7218081.cif.	7218081.cif
123696	2014-09-11	cif/ Adding structures of 7218081 via cif-deposit CGI script.	7218081.cif