Crystallography Open Database

Information card for entry 2242319

Preview

Coordinates	2242319.cif
Structure factors	2242319.hkl
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4,4-Difluoro-3-nitro-8-phenyl-4-bora-3a,4a-diaza-<i>s</i>-indacene
Formula	C15 H10 B F2 N3 O2
Calculated formula	C15 H10 B F2 N3 O2
SMILES	F[B]1(F)[n]2c(=C(c3n1c(N(=O)=O)cc3)c1ccccc1)ccc2
Title of publication	Further investigation on the nitration of BODIPY with cupric nitrate: crystal structures of 4,4-difluoro-1,3,5,7,8-pentamethyl-2-nitro-4-bora-3a,4a-diaza-<i>s</i>-indacene, 4,4-difluoro-3-nitro-8-phenyl-4-bora-3a,4a-diaza-<i>s</i>-indacene, and 3-chloro-6-ethyl-5,7,8-trimethyl-2-nitro-4,4-diphenyl-4-bora-3a,4a-diaza-<i>s</i>-indacene
Authors of publication	Joshi, Dhruval J.; Jun, Meesook; Yang, Lijing; Lough, Alan J.; Yan, Hongbin
Journal of publication	Acta Crystallographica Section E
Year of publication	2018
Journal volume	74
Journal issue	2
Pages of publication	103 - 108
a	7.2833 ± 0.0002 Å
b	8.545 ± 0.0003 Å
c	11.8803 ± 0.0004 Å
α	81.093 ± 0.002°
β	74.358 ± 0.002°
γ	78.581 ± 0.002°
Cell volume	693.86 ± 0.04 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	0.0396
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0827
Weighted residual factors for all reflections included in the refinement	0.0864
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
205169 (current)	2018-01-13	cif/ hkl/ Adding structures of 2242318, 2242319, 2242320 via cif-deposit CGI script.	2242319.cif 2242319.hkl