Crystallography Open Database

Information card for entry 2242318

Preview

Coordinates	2242318.cif
Structure factors	2242318.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	4,4-Difluoro-1,3,5,7,8-pentamethyl-2-nitro-4-bora-3a,4a-diaza-<i>s</i>-indacene
Formula	C14 H16 B F2 N3 O2
Calculated formula	C14 H16 B F2 N3 O2
SMILES	F[B]1(F)[n]2c(=C(c3n1c(c(N(=O)=O)c3C)C)C)c(cc2C)C
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	8.2837 ± 0.0009 Å
b	8.666 ± 0.0009 Å
c	10.6619 ± 0.0012 Å
α	110.762 ± 0.003°
β	101.468 ± 0.004°
γ	95.463 ± 0.003°
Cell volume	689.83 ± 0.13 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	0.0869
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.129
Weighted residual factors for all reflections included in the refinement	0.1435
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	2242318.cif 2242318.hkl