Crystallography Open Database

Information card for entry 4035871

Preview

Coordinates	4035871.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H12 B2 Br5 F4 N5
Calculated formula	C14 H12 B2 Br5 F4 N5
SMILES	Brc1n2c(c(Br)c1Br)C=[N]1[N](=Cc3n(c(NCCCC)c(Br)c3Br)[B]1(F)F)[B]2(F)F
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	16.8592 ± 0.0013 Å
b	9.1588 ± 0.0007 Å
c	14.7664 ± 0.0012 Å
α	90°
β	107.041 ± 0.001°
γ	90°
Cell volume	2180 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.061
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.0979
Weighted residual factors for all reflections included in the refinement	0.1084
Goodness-of-fit parameter for all reflections included in the refinement	1.0245
Diffraction radiation probe	x-ray
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.	4035871.cif