Crystallography Open Database

Information card for entry 1518637

Preview

Coordinates	1518637.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H24 B3 N3 O12
Calculated formula	C27 H24 B3 N3 O12
SMILES	O(c1c2NB(c3c(OC)c(c4NB(c5c(OC)c(c6NB(c(c1OC)c1c2c3c4c5c61)O)OC)O)OC)O)C.OC.OC.OC
Title of publication	1,5,9-Triaza-2,6,10-triphenylboracoronene: BN-Embedded Analogue of Coronene.
Authors of publication	Li, Gang; Xiong, Wei-Wei; Gu, Pei-Yang; Cao, Jun; Zhu, Jia; Ganguly, Rakesh; Li, Yongxin; Grimsdale, Andrew C.; Zhang, Qichun
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	3
Pages of publication	560 - 563
a	19.9798 ± 0.0003 Å
b	19.9798 ± 0.0003 Å
c	12.6217 ± 0.0003 Å
α	90°
β	90°
γ	120°
Cell volume	4363.46 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0742
Residual factor for significantly intense reflections	0.0663
Weighted residual factors for significantly intense reflections	0.2386
Weighted residual factors for all reflections included in the refinement	0.2557
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518637.cif
132992	2015-03-04	cif/ Updating files of 1518636, 1518637, 1518638 Original log message: Adding full bibliography for 1518636--1518638.cif.	1518637.cif
130863	2015-02-04	cif/ Adding structures of 1518637 via cif-deposit CGI script.	1518637.cif