Crystallography Open Database

Information card for entry 1518636

Preview

Coordinates	1518636.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H44 B3 N3 O7
Calculated formula	C46 H44 B3 N3 O7
SMILES	O(c1c(OC)c2c3c4c1B(Nc1c4c4c5c(NB(c4c(c1OC)OC)c1ccccc1)c(c(OC)c(B(N2)c1ccccc1)c35)OC)c1ccccc1)C.O1CCCC1
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	16.559 ± 0.003 Å
b	16.774 ± 0.003 Å
c	15.989 ± 0.003 Å
α	90°
β	115.658 ± 0.008°
γ	90°
Cell volume	4003.2 ± 1.3 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 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	0.2341
Residual factor for significantly intense reflections	0.0956
Weighted residual factors for significantly intense reflections	0.2482
Weighted residual factors for all reflections included in the refinement	0.3405
Goodness-of-fit parameter for all reflections included in the refinement	0.996
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1518636.cif
132992	2015-03-04	cif/ Updating files of 1518636, 1518637, 1518638 Original log message: Adding full bibliography for 1518636--1518638.cif.	1518636.cif
130862	2015-02-04	cif/ Adding structures of 1518636 via cif-deposit CGI script.	1518636.cif