Crystallography Open Database

Information card for entry 4036243

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Structure parameters

Formula	C44 H37 B F2 N2 O5
Calculated formula	C44 H37 B F2 N2 O5
SMILES	F[B]1(F)[n]2c(c(cc2=C(c2n1c(c(c2)c1ccc(OC)cc1)c1ccc(OC)cc1)c1ccc(OC)cc1)c1ccc(OC)cc1)c1ccc(OC)cc1
Title of publication	Stepwise Polychlorination of 8-Chloro-BODIPY and Regioselective Functionalization of 2,3,5,6,8-Pentachloro-BODIPY.
Authors of publication	Zhao, Ning; Xuan, Sunting; Fronczek, Frank R.; Smith, Kevin M.; Vicente, M Graça H
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	16
Pages of publication	8377 - 8383
a	24.743 ± 0.002 Å
b	16.398 ± 0.002 Å
c	18.7139 ± 0.0019 Å
α	90°
β	109.248 ± 0.008°
γ	90°
Cell volume	7168.5 ± 1.3 Å³
Cell temperature	90 ± 0.5 K
Ambient diffraction temperature	90 ± 0.5 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	0.0614
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.1094
Weighted residual factors for all reflections included in the refinement	0.1237
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	4036243.cif
234439	2019-11-23	cif/ Adding structures of 4036243 via cif-deposit CGI script.	4036243.cif