Crystallography Open Database

Information card for entry 4026280

Preview

Coordinates	4026280.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H16 B F2 N3 O
Calculated formula	C20 H15.837 B F2 N3 O1.003
Title of publication	8-Hydroxyquinoline-Substituted Boron-Dipyrromethene Compounds: Synthesis, Structure, and OFF-ON-OFF Type of pH-Sensing Properties
Authors of publication	Yuting Chen; Hailong Wang; Liang Wan; Yongzhong Bian; Jianzhuang Jiang
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	3774 - 3781
a	6.7062 ± 0.0004 Å
b	23.8749 ± 0.0015 Å
c	42.484 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	6802.1 ± 0.8 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1176
Residual factor for significantly intense reflections	0.1048
Weighted residual factors for significantly intense reflections	0.2163
Weighted residual factors for all reflections included in the refinement	0.2227
Goodness-of-fit parameter for all reflections included in the refinement	1.179
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
178441 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/62.	4026280.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026280.cif
38632	2012-03-05	../uploads/cif-deposit/cod/cif Adding structures of 4026280 via cif-deposit CGI script.	4026280.cif