Crystallography Open Database

Information card for entry 4329572

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Structure parameters

Formula	C50 H32 N6
Calculated formula	C50 H32 N6
SMILES	c1(cccc2cc3cccc(c3cc12)C#Cc1ccc(cc1)N(c1ccccn1)c1ccccn1)C#Cc1ccc(cc1)N(c1ccccn1)c1ccccn1
Title of publication	Syntheses, Structures, and Luminescent Properties of Dipyridylamine-Functionalized Anthracene and Its Complexes
Authors of publication	Runyu Tan; Zhi-Bin Wang; Yu Li; Daniel J. Kozera; Zheng-Hong Lu; Datong Song
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	7039 - 7049
a	20.3101 ± 0.0009 Å
b	9.0336 ± 0.0003 Å
c	20.0894 ± 0.0009 Å
α	90°
β	99.057 ± 0.002°
γ	90°
Cell volume	3639.9 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
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	0.1592
Residual factor for significantly intense reflections	0.0593
Weighted residual factors for significantly intense reflections	0.1087
Weighted residual factors for all reflections included in the refinement	0.1389
Goodness-of-fit parameter for all reflections included in the refinement	0.958
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4329572.cif
179398	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/95.	4329572.cif
78629	2013-04-02	cif/ Adding structures of 4329572 via cif-deposit CGI script.	4329572.cif