Crystallography Open Database

Information card for entry 4027130

Preview

Coordinates	4027130.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H22 N4 O2
Calculated formula	C24 H22 N4 O2
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	12.609 ± 0.004 Å
b	15.739 ± 0.003 Å
c	19.556 ± 0.004 Å
α	90°
β	93.38 ± 0.003°
γ	90°
Cell volume	3874.2 ± 1.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0952
Residual factor for significantly intense reflections	0.0814
Weighted residual factors for significantly intense reflections	0.1698
Weighted residual factors for all reflections included in the refinement	0.1784
Goodness-of-fit parameter for all reflections included in the refinement	1.188
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178450 (current)	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.	4027130.cif
81198	2013-04-14	cif/ Adding structures of 4027130 via cif-deposit CGI script.	4027130.cif