Crystallography Open Database

Information card for entry 4500084

Preview

Coordinates	4500084.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H16 B N7 O2
Calculated formula	C32 H16 B N7 O2
SMILES	O=C1N(C(=O)c2c1cccc2)[B]12[n]3c4=Nc5n2c(N=c2n1c(=Nc3c1c4cccc1)c1ccccc21)c1ccccc51
Title of publication	Phthalimido-boronsubphthalocyanines: new derivatives of boronsubphthalocyanine with bipolar electrochemistry and functionality in OLEDs.
Authors of publication	Morse, Graham E.; Castrucci, Jeffery S.; Helander, Michael G.; Lu, Zheng-Hong; Bender, Timothy P.
Journal of publication	ACS applied materials & interfaces
Year of publication	2011
Journal volume	3
Journal issue	9
Pages of publication	3538 - 3544
a	13.0092 ± 0.0008 Å
b	11.8179 ± 0.0004 Å
c	17.1152 ± 0.0009 Å
α	90°
β	108.824 ± 0.0019°
γ	90°
Cell volume	2490.6 ± 0.2 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1536
Residual factor for significantly intense reflections	0.0623
Weighted residual factors for significantly intense reflections	0.1371
Weighted residual factors for all reflections included in the refinement	0.1768
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
179531 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/00.	4500084.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500084.cif
34334	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500084 via cif-deposit CGI script.	4500084.cif