Crystallography Open Database

Information card for entry 4035874

Preview

Coordinates	4035874.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H26 B2 F4 N6
Calculated formula	C26 H26 B2 F4 N6
SMILES	c1(n2c(cc1)C=[N]1[B](F)(F)n3c(c4ccc(cc4)N(C)C)ccc3C=[N]1[B]2(F)F)c1ccc(cc1)N(C)C
Title of publication	Polybrominated BOPHY Dyes: Synthesis, Reactivity, and Properties.
Authors of publication	Lv, Xiaokang; Li, Tingting; Wu, Qinghua; Yu, Changjiang; Jiao, Lijuan; Hao, Erhong
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	3
Pages of publication	1134 - 1145
a	7.097 ± 0.002 Å
b	8.061 ± 0.003 Å
c	24.763 ± 0.008 Å
α	90°
β	94.572 ± 0.004°
γ	90°
Cell volume	1412.2 ± 0.8 Å³
Cell temperature	293.15 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1228
Residual factor for significantly intense reflections	0.0776
Weighted residual factors for significantly intense reflections	0.1993
Weighted residual factors for all reflections included in the refinement	0.2277
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
227283 (current)	2019-11-11	cif/ Adding structures of 4035871, 4035872, 4035873, 4035874, 4035875 via cif-deposit CGI script.	4035874.cif