Crystallography Open Database

Information card for entry 4027902

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Structure parameters

Formula	C34 H29 N3
Calculated formula	C34 H29 N3
SMILES	N#C/C(=C(\c1cc2C(c3c(c2cc1)ccc(N(c1ccccc1)c1ccccc1)c3)(CC)CC)C)C#N
Title of publication	Design, Synthesis, and Structural and Spectroscopic Studies of Push-Pull Two-Photon Absorbing Chromophores with Acceptor Groups of Varying Strength
Authors of publication	Alma R. Morales; Andrew Frazer; Adam W. Woodward; Hyo-Yang Ahn-White; Alexandr Fonari; Paul Tongwa; Tatiana Timofeeva; Kevin D. Belfield
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	1014 - 1025
a	8.7255 ± 0.0012 Å
b	10.875 ± 0.0015 Å
c	15.855 ± 0.002 Å
α	98.469 ± 0.002°
β	101.687 ± 0.002°
γ	110.096 ± 0.002°
Cell volume	1344.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0743
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.0965
Weighted residual factors for all reflections included in the refinement	0.1083
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027902.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4027902.cif
93949	2014-01-21	cif/ Adding structures of 4027902 via cif-deposit CGI script.	4027902.cif