Crystallography Open Database

Information card for entry 4026281

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Structure parameters

Formula	C22 H20 B F2 N3 O
Calculated formula	C22 H20 B F2 N3 O
SMILES	Oc1c2ncccc2c(C2=c3[n](c(cc3C)C)[B](n3c2c(cc3C)C)(F)F)cc1
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	8.8527 ± 0.0012 Å
b	10.5888 ± 0.0015 Å
c	11.3977 ± 0.0016 Å
α	90.588 ± 0.002°
β	106.949 ± 0.002°
γ	109.116 ± 0.002°
Cell volume	959 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0667
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.1689
Weighted residual factors for all reflections included in the refinement	0.1822
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4026281.cif
178441	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.	4026281.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026281.cif
38633	2012-03-05	../uploads/cif-deposit/cod/cif Adding structures of 4026281 via cif-deposit CGI script.	4026281.cif