Crystallography Open Database

Information card for entry 4118068

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Structure parameters

Common name	TPB-1
Formula	C26 H18 N4
Calculated formula	C26 H18 N4
SMILES	c1cc(ccn1)c1c(cc(c2ccncc2)c(c1)c1ccncc1)c1ccncc1
Title of publication	From Stimuli-Responsive Polymorphic Organic Dye Crystals to Photoluminescent Cationic Open-Framework Metal Phosphate
Authors of publication	Yu-Chuan Chang; Sue-Lein Wang
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	9848 - 9851
a	5.9714 ± 0.0004 Å
b	11.4212 ± 0.0008 Å
c	13.9961 ± 0.001 Å
α	90°
β	90.312 ± 0.001°
γ	90°
Cell volume	954.53 ± 0.11 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0792
Residual factor for significantly intense reflections	0.0508
Weighted residual factors for significantly intense reflections	0.1266
Weighted residual factors for all reflections included in the refinement	0.1418
Goodness-of-fit parameter for all reflections included in the refinement	0.95
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4118068.cif
178951	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/80.	4118068.cif
75213	2013-03-08	cif/ Adding structures of 4118068 via cif-deposit CGI script.	4118068.cif