Crystallography Open Database

Information card for entry 2242320

Preview

Coordinates	2242320.cif
Structure factors	2242320.hkl
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-Chloro-6-ethyl-5,7,8-trimethyl-2-nitro-4,4-diphenyl-4-bora-3a,4a-diaza-<i>s</i>-indacene
Formula	C26 H25 B Cl N3 O2
Calculated formula	C26 H25 B Cl N3 O2
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	11.8359 ± 0.0004 Å
b	12.0825 ± 0.0004 Å
c	16.5811 ± 0.0005 Å
α	90°
β	104.116 ± 0.001°
γ	90°
Cell volume	2299.62 ± 0.13 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0344
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0834
Weighted residual factors for all reflections included in the refinement	0.0849
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	2242320.cif 2242320.hkl