Crystallography Open Database

Information card for entry 1507649

Preview

Coordinates	1507649.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H25 B N6 O
Calculated formula	C37 H25 B N6 O
SMILES	O(c1cc(ccc1)C)[B]12[n]3c4c5ccccc5c3=Nc3c5ccccc5c(n13)N=c1c3ccccc3c(n21)=N4.c1ccccc1
Title of publication	One Well-Placed Methyl Group Increases the Solubility of Phenoxy Boronsubphthalocyanine Two Orders of Magnitude
Authors of publication	Paton, Andrew S.; Lough, Alan J.; Bender, Timothy P.
Journal of publication	Industrial & Engineering Chemistry Research
Year of publication	2012
Journal volume	51
Journal issue	18
Pages of publication	6290
a	12.7554 ± 0.0006 Å
b	13.8025 ± 0.0005 Å
c	16.3892 ± 0.0008 Å
α	90°
β	91.924 ± 0.002°
γ	90°
Cell volume	2883.8 ± 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1794
Residual factor for significantly intense reflections	0.0619
Weighted residual factors for significantly intense reflections	0.1316
Weighted residual factors for all reflections included in the refinement	0.1788
Goodness-of-fit parameter for all reflections included in the refinement	0.991
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1507649.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507649.cif
59752	2012-06-13	cif/ Adding structures of 1507649 via cif-deposit CGI script.	1507649.cif