Crystallography Open Database

Information card for entry 1516582

Preview

Coordinates	1516582.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H26 N2
Calculated formula	C38 H26 N2
SMILES	n1(c2c3c(ccc2)c2cccc4n(c5c(c24)c(ccc5)c2cccc1c32)Cc1ccccc1)Cc1ccccc1
Title of publication	Heteroatom-bridged tetraphenylenes: synthesis, structures, and properties.
Authors of publication	Xiong, Xiao-Dong; Deng, Chun-Lin; Peng, Xiao-Shui; Miao, Qian; Wong, Henry N. C.
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	12
Pages of publication	3252 - 3255
a	10.4127 ± 0.0005 Å
b	18.6669 ± 0.0009 Å
c	13.9771 ± 0.0007 Å
α	90°
β	107.068 ± 0.001°
γ	90°
Cell volume	2597.1 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0383
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0865
Weighted residual factors for all reflections included in the refinement	0.0891
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
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.	1516582.cif
119297	2014-07-05	cif/ Updating files of 1516580, 1516581, 1516582, 1516583, 1516584, 1516585 Original log message: Adding full bibliography for 1516580--1516585.cif.	1516582.cif
116338	2014-06-10	cif/ Adding structures of 1516582 via cif-deposit CGI script.	1516582.cif