Crystallography Open Database

Information card for entry 4030436

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Structure parameters

Formula	C19 H18 B F2 N3 O2
Calculated formula	C19 H18 B F2 N3 O2
SMILES	F[B]1(F)[n]2c(cc(c2=C(c2n1c(cc2C)C)c1ccc(N(=O)=O)cc1)C)C
Title of publication	Efficient deprotection of F-BODIPY derivatives: removal of BF2 using Brønsted acids.
Authors of publication	Yu, Mingfeng; Wong, Joseph K.-H.; Tang, Cyril; Turner, Peter; Todd, Matthew H.; Rutledge, Peter J.
Journal of publication	Beilstein journal of organic chemistry
Year of publication	2015
Journal volume	11
Pages of publication	37 - 41
a	30.367 ± 0.003 Å
b	11.8122 ± 0.0009 Å
c	19.5189 ± 0.0016 Å
α	90°
β	96.413 ± 0.002°
γ	90°
Cell volume	6957.6 ± 1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0551
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.1284
Weighted residual factors for all reflections included in the refinement	0.1487
Goodness-of-fit parameter for all reflections included in the refinement	1.464
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4030436.cif
178483	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/04.	4030436.cif
133009	2015-03-04	cif/ Updating files of 4030436 Original log message: Adding full bibliography for 4030436.cif.	4030436.cif
129496	2015-01-10	cif/ Adding structures of 4030436 via cif-deposit CGI script.	4030436.cif