Crystallography Open Database

Information card for entry 1570239

Preview

Coordinates	1570239.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H22 N2
Calculated formula	C36 H22 N2
SMILES	c1(C2c3c(C(N=2)=C2c4c(C(c5ccccc5)=N2)cc2c(c4)cccc2)cc2c(c3)cccc2)ccccc1
Title of publication	Synthesis of a new fluorophore: wavelength-tunable bisbenzo[<i>f</i>]isoindolylidenes.
Authors of publication	Ye, Changqing; Huang, Rui; Chiou, Mong-Feng; Wang, Bo; Li, Daliang; Bao, Hongli
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	45
Pages of publication	13151 - 13158
a	12.4695 ± 0.0008 Å
b	5.8013 ± 0.0003 Å
c	17.378 ± 0.001 Å
α	90°
β	101.414 ± 0.006°
γ	90°
Cell volume	1232.25 ± 0.13 Å³
Cell temperature	299.22 ± 0.19 K
Ambient diffraction temperature	299.22 ± 0.19 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0937
Residual factor for significantly intense reflections	0.0617
Weighted residual factors for significantly intense reflections	0.1756
Weighted residual factors for all reflections included in the refinement	0.2001
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.3405 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
288767 (current)	2024-01-06	cif/ Updating files of 1570237, 1570238, 1570239, 1570240 Original log message: Adding full bibliography for 1570237--1570240.cif.	1570239.cif
287260	2023-11-05	cif/ Adding structures of 1570237, 1570238, 1570239, 1570240 via cif-deposit CGI script.	1570239.cif