Crystallography Open Database

Information card for entry 1549236

Preview

Coordinates	1549236.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H22 B Br2 N
Calculated formula	C27 H22 B Br2 N
SMILES	N1(c2c(c3c(B1c1ccccc1)cc(Br)cc3)ccc(Br)c2)c1c(C)cc(cc1C)C
Title of publication	9,10-Azaboraphenanthrene-containing small molecules and conjugated polymers: synthesis and their application in chemodosimeters for the ratiometric detection of fluoride ions.
Authors of publication	Zhang, Weidong; Li, Guoping; Xu, Letian; Zhuo, Yue; Wan, Wenming; Yan, Ni; He, Gang
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	19
Pages of publication	4444 - 4450
a	11.269 ± 0.0004 Å
b	7.3358 ± 0.0003 Å
c	14.2605 ± 0.0005 Å
α	90°
β	101.418 ± 0.001°
γ	90°
Cell volume	1155.54 ± 0.07 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0304
Residual factor for significantly intense reflections	0.0271
Weighted residual factors for significantly intense reflections	0.0646
Weighted residual factors for all reflections included in the refinement	0.0664
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
228743 (current)	2019-11-17	cif/ Updating files of 1549236 Original log message: Adding full bibliography for 1549236.cif.	1549236.cif
207272	2018-04-10	cif/ Adding structures of 1549236 via cif-deposit CGI script.	1549236.cif