Crystallography Open Database

Information card for entry 4325039

Preview

Coordinates	4325039.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H13 B F2 N2 O3
Calculated formula	C18 H13 B F2 N2 O3
SMILES	[B]1(F)(F)[n]2c(C=O)ccc2=C(c2n1c(cc2)C=O)c1ccc(OC)cc1
Title of publication	3,5-Diformylboron Dipyrromethenes as Fluorescent pH Sensors
Authors of publication	Sheri Madhu; Malakalapalli Rajeswara Rao; Mushtaque S. Shaikh; Mangalampalli Ravikanth
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	4392 - 4400
a	8.3581 ± 0.0007 Å
b	8.4877 ± 0.0004 Å
c	11.1726 ± 0.0007 Å
α	101.287 ± 0.005°
β	91.684 ± 0.005°
γ	93.778 ± 0.005°
Cell volume	774.85 ± 0.09 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0532
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1184
Weighted residual factors for all reflections included in the refinement	0.1222
Goodness-of-fit parameter for all reflections included in the refinement	0.974
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
179353 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/50.	4325039.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4325039.cif
43491	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4325039 via cif-deposit CGI script.	4325039.cif