Crystallography Open Database

Information card for entry 1516585

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Structure parameters

Formula	C36 H22 N2
Calculated formula	C36 H22 N2
SMILES	c1cc2c3cccc4c3c3c(c5c6c2c(c1)n(c1ccccc1)c6ccc5)cccc3n4c1ccccc1
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	18.0254 ± 0.0013 Å
b	10.3777 ± 0.0008 Å
c	12.614 ± 0.0009 Å
α	90°
β	101.085 ± 0.001°
γ	90°
Cell volume	2315.6 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.047
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.104
Weighted residual factors for all reflections included in the refinement	0.1112
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1516585.cif
176729	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.	1516585.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.	1516585.cif
116341	2014-06-10	cif/ Adding structures of 1516585 via cif-deposit CGI script.	1516585.cif