Crystallography Open Database

Information card for entry 4027133

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Structure parameters

Formula	C25 H24 N4 O2
Calculated formula	C25 H24 N4 O2
SMILES	O1C(=O)c2c(nc3n(nc(c3c2c2c1cc(N(CC)CC)cc2)c1ccccc1)C)C
Title of publication	Synthesis and Properties of Fluorescence Dyes: Tetracyclic Pyrazolo[3,4-b]Pyridine-Based Coumarin Chromophores with Intramolecular Charge Transfer Character
Authors of publication	Jianhong Chen; Weimin Liu; Jingjin Ma; Haitao Xu; Jiasheng Wu; Xianglin Tang; Zhiyuan Fan; Pengfei Wang
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	3475 - 3482
a	9.573 ± 0.004 Å
b	9.815 ± 0.004 Å
c	11.061 ± 0.004 Å
α	92.907 ± 0.007°
β	95.692 ± 0.007°
γ	94.927 ± 0.007°
Cell volume	1028.5 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0917
Residual factor for significantly intense reflections	0.0687
Weighted residual factors for significantly intense reflections	0.1532
Weighted residual factors for all reflections included in the refinement	0.1684
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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.	4027133.cif
178450	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/71.	4027133.cif
81201	2013-04-14	cif/ Adding structures of 4027133 via cif-deposit CGI script.	4027133.cif