Crystallography Open Database

Information card for entry 1518638

Preview

Coordinates	1518638.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H33 B3 Cl3 N3 O7
Calculated formula	C37 H33 B3 Cl3 N3 O7
SMILES	ClC(Cl)Cl.OB1c2c(c(OC)c3c4c5c6c(c(OC)c(OC)c5B(N3)c3ccccc3)NB(c3c6c(c(c(OC)c3OC)N1)c24)c1ccccc1)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	13.0661 ± 0.0011 Å
b	12.1247 ± 0.0009 Å
c	22.3242 ± 0.0017 Å
α	90°
β	98.251 ± 0.006°
γ	90°
Cell volume	3500 ± 0.5 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 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	0.3037
Residual factor for significantly intense reflections	0.1742
Weighted residual factors for significantly intense reflections	0.3497
Weighted residual factors for all reflections included in the refinement	0.4257
Goodness-of-fit parameter for all reflections included in the refinement	1.124
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.	1518638.cif
132992	2015-03-04	cif/ Updating files of 1518636, 1518637, 1518638 Original log message: Adding full bibliography for 1518636--1518638.cif.	1518638.cif
130864	2015-02-04	cif/ Adding structures of 1518638 via cif-deposit CGI script.	1518638.cif