Crystallography Open Database

Information card for entry 7224784

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Structure parameters

Formula	C34 H29 N3 O6
Calculated formula	C34 H29 N3 O6
SMILES	c1(c(OC)cc(cc1OC)C#Cc1c2c(c(C#Cc3cc(c(c(c3)OC)OC)OC)cc1)nn(c1ccccc1)n2)OC
Title of publication	Self-assembly of T-shape 2H-benzo[d][1,2,3]-triazoles. Optical wadeguide and photophysical properties
Authors of publication	Prieto, Pilar; Torres, Iván; Carrillo, Jose Ramon; Diaz, Angel; Martín, Raúl; Gómez, Maria Victoria; Stegemann, Linda; Strassert, Cristian; Orduna, Jesus; Buendía, Julia; Greciano, Elisa E.; Valera, Jorge Santos; Matesanz, Emilio; Sanchez, Luis
Journal of publication	RSC Adv.
Year of publication	2016
a	14.3185 ± 0.0016 Å
b	23.454 ± 0.004 Å
c	8.7139 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2926.4 ± 0.7 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1679
Residual factor for significantly intense reflections	0.0711
Weighted residual factors for significantly intense reflections	0.1593
Weighted residual factors for all reflections included in the refinement	0.2113
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation probe	x-ray
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7224784.cif
180705	2016-04-02	cif/ Adding structures of 7224784 via cif-deposit CGI script.	7224784.cif